NPASS Compound

Structure

NPC478815 OpenBabel06302215552D 101110 0 0 1 0 0 0 0 0999 V2000 -4.1817 -1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -3.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -2.4377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7488 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.9814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -0.5162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4990 -0.9391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9662 -1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -2.0312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 0.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -1.5741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0159 -1.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8746 -1.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8746 -2.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0159 -3.0614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0159 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -4.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -2.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 -3.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 -1.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 0.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7334 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5921 0.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5837 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5921 1.4007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7334 1.8965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7334 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 1.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4509 1.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 -0.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 0.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.1497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 0.4220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1445 0.7778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3535 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 0.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 0.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4151 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -0.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3493 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 1.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 1.6279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1529 1.6136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 1.0301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5429 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 1.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.5397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 2.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 -1.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -4.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -3.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -3.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5100 1 0 0 0 0 6 7 2 3 0 0 0 6 99 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 8 87 1 0 0 0 0 9 10 1 0 0 0 0 9 98 1 1 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 78 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 1 0 0 0 27 28 1 0 0 0 0 27 34 1 6 0 0 0 28 29 1 0 0 0 0 28 33 1 1 0 0 0 29 30 1 6 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 36 43 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 38 45 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 6 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 46 47 1 0 0 0 0 47 52 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 54 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 54 97 1 1 0 0 0 55 56 1 1 0 0 0 55 74 1 0 0 0 0 56 57 2 3 0 0 0 56 96 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 93 1 6 0 0 0 59 64 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 61 92 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 63 91 1 0 0 0 0 64 65 1 0 0 0 0 65 70 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 72 67 1 1 0 0 0 72 73 1 0 0 0 0 72 76 1 0 0 0 0 73 74 2 3 0 0 0 73 75 1 0 0 0 0 76 77 2 3 0 0 0 77 90 1 0 0 0 0 78 77 1 1 0 0 0 78 79 1 0 0 0 0 79 80 2 3 0 0 0 80 81 1 0 0 0 0 80 89 1 0 0 0 0 81 82 1 1 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 86 87 2 3 0 0 0 87 88 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 100101 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	385.15
Volume:	382.829
LogP:	2.9
LogD:	2.931
LogS:	-3.594
# Rotatable Bonds:	5
TPSA:	77.46
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.874
Synthetic Accessibility Score:	3.145
Fsp3:	0.381
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.681
MDCK Permeability:	2.2210755560081452e-05
Pgp-inhibitor:	0.769
Pgp-substrate:	0.817
Human Intestinal Absorption (HIA):	0.005
20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.21

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.177
Plasma Protein Binding (PPB):	96.90962982177734%
Volume Distribution (VD):	0.534
Pgp-substrate:	3.0494463443756104%

ADMET: Metabolism

CYP1A2-inhibitor:	0.097
CYP1A2-substrate:	0.932
CYP2C19-inhibitor:	0.451
CYP2C19-substrate:	0.885
CYP2C9-inhibitor:	0.117
CYP2C9-substrate:	0.854
CYP2D6-inhibitor:	0.073
CYP2D6-substrate:	0.774
CYP3A4-inhibitor:	0.452
CYP3A4-substrate:	0.907

ADMET: Excretion

Clearance (CL):	2.472
Half-life (T1/2):	0.37

ADMET: Toxicity

hERG Blockers:	0.026
Human Hepatotoxicity (H-HT):	0.557
Drug-inuced Liver Injury (DILI):	0.85
AMES Toxicity:	0.42
Rat Oral Acute Toxicity:	0.801
Maximum Recommended Daily Dose:	0.949
Skin Sensitization:	0.049
Carcinogencity:	0.029
Eye Corrosion:	0.003
Eye Irritation:	0.012
Respiratory Toxicity:	0.872

Download Data

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

Natural Product: NPC478815

Natural Product ID:	NPC478815
*Common Name:**	MYPYJXKWCTUITO-QNGVYHNNSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	MYPYJXKWCTUITO-QNGVYHNNSA-N
Standard InCHI:	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35+,42+,44-,46-,47-,48-,49-,50+,51-,52-,53+,54-,56+,57+,65-,66-/m1/s1
SMILES:	CC(C)C[C@@H](C(=N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc2cc3cc(c2O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O[C@@H]2C[C@](C)([C@H]([C@@H](C)O2)O)N)Oc2ccc(cc2Cl)[C@H]([C@H]2C(=N[C@H](c4cc(cc(c4-c4cc(ccc4O)[C@H](C(=N2)O)N=C([C@@H]3N=C([C@H](CC(=N)O)N=C1O)O)O)O)O)C(=O)O)O)O)O)O)NC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	n.a.
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
NPO2575	Psorothamnus fremontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26469557]
NPO40250	0stoc sp. CAVN2	Strain	0stocaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26684177]
NPO2575	Psorothamnus fremontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2681536]
NPO2575	Psorothamnus fremontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	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
EC50	7
IC50	3
MIC	100
Others	19

Activity Type	# Activity
Cell Line	1
NON-MOLECULAR	8
Organism	119
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	CC50	>	300000.0	nM	PMID[26734854]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[26432604]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1.0	log10CFU/ml	PMID[26525861]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	750000.0	nM	PMID[26525861]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	13000.0	nM	PMID[26525861]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	600.0	nM	PMID[26525861]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	700.0	nM	PMID[26525861]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	600.0	nM	PMID[26525861]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[26512731]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[26512731]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[26512731]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[26512731]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[26512731]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.25	ug.mL-1	PMID[26512731]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.5	ug.mL-1	PMID[26512731]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.5	ug.mL-1	PMID[26512731]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	1.0	ug.mL-1	PMID[26512731]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	64.0	ug.mL-1	PMID[26512731]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	2.0	ug.mL-1	PMID[26512731]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	64.0	ug.mL-1	PMID[26512731]
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	IC50	=	1.4	ug.mL-1	PMID[26469557]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	IC50	=	3.3	ug.mL-1	PMID[26469557]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	IC50	>	20.0	ug.mL-1	PMID[26469557]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	1350.0	nM	PMID[26639761]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Ratio	=	64.0	n.a.	PMID[26703794]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Ratio	=	64.0	n.a.	PMID[26703794]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.3	ug.mL-1	PMID[26818454]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[26818454]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[26818454]
NPT3006	Organism	Enterococcus faecalis V583	Enterococcus faecalis V583	MIC	=	64.0	ug.mL-1	PMID[26818454]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	0.25	ug.mL-1	PMID[26818454]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	0.16	ug.mL-1	PMID[26818454]
NPT4845	Organism	Listeria innocua	Listeria innocua	MIC	=	1.0	ug.mL-1	PMID[26818454]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	32.0	ug.mL-1	PMID[26734854]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	32.0	ug.mL-1	PMID[26734854]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	32.0	ug.mL-1	PMID[26734854]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	32.0	ug.mL-1	PMID[26734854]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>	32.0	ug.mL-1	PMID[26734854]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[26734854]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	700.0	nM	PMID[27048775]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	600.0	nM	PMID[27048775]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	nM	PMID[27048775]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2800.0	nM	PMID[27048775]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5500.0	nM	PMID[27048775]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	44000.0	nM	PMID[27048775]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	700.0	nM	PMID[27048775]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	44000.0	nM	PMID[27048775]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	44000.0	nM	PMID[27048775]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	3800.0	nM	PMID[26684177]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[26995530]
NPT563	Organism	Escherichia coli O157:H7	Escherichia coli O157:H7	MIC	>	32000.0	nM	PMID[26958984]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	>	32000.0	nM	PMID[26958984]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	1000.0	nM	PMID[26958984]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	nM	PMID[26958984]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.1	ug.mL-1	PMID[27173797]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	50.0	ug.mL-1	PMID[27173797]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	50.0	ug.mL-1	PMID[27173797]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.8	ug.mL-1	PMID[27173797]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50.0	ug.mL-1	PMID[27173797]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50.0	ug.mL-1	PMID[27173797]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	EC50	=	300.0	nM	PMID[27184767]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	EC50	=	200.0	nM	PMID[27184767]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	EC50	=	170.0	nM	PMID[27184767]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	=	1600.0	nM	PMID[27184767]
NPT2923	Organism	Klebsiella pneumoniae subsp. pneumoniae	Klebsiella pneumoniae subsp. pneumoniae	EC50	>	100000.0	nM	PMID[27184767]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	17000.0	nM	PMID[27184767]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	EC50	=	74000.0	nM	PMID[27184767]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	EC50	>	100000.0	nM	PMID[27184767]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	590.0	nM	PMID[27018907]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	390.0	nM	PMID[27018907]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	780.0	nM	PMID[27018907]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	100000.0	nM	PMID[27018907]
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	=	1170.0	nM	PMID[27018907]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	3.9	uM	PMID[27018907]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	7.8	uM	PMID[27018907]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MBC	>	200.0	uM	PMID[27018907]
NPT27	Others	Unspecified		Activity	<=	1.0	%	PMID[27018907]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	3.0	uM	PMID[27018907]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MBC	=	3.0	uM	PMID[27018907]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[27088777]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[27088777]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	512.0	ug.mL-1	PMID[27088777]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[27088777]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	16.0	ug.mL-1	PMID[27088777]
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	=	2.0	ug.mL-1	PMID[27088777]
NPT4401	Organism	Streptococcus oralis	Streptococcus oralis	MIC	=	0.5	ug.mL-1	PMID[27088777]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.5	ug.mL-1	PMID[27088777]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1.0	ug.mL-1	PMID[27088777]
NPT4085	Organism	Bacillus licheniformis	Bacillus licheniformis	MIC	=	0.5	ug.mL-1	PMID[27088777]
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	MIC	=	2.0	ug.mL-1	PMID[27088777]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	128.0	ug.mL-1	PMID[27088777]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	0.5	ug.mL-1	PMID[27088777]
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	MIC	=	690.0	nM	PMID[27387357]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2700.0	nM	PMID[27387357]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	170.0	nM	PMID[27387357]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	690.0	nM	PMID[27387357]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	1990.0	nM	PMID[27387357]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug.mL-1	PMID[27187739]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[27187739]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[27187739]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[27187739]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	64.0	ug.mL-1	PMID[27187739]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	2.0	ug ml-1	PMID[27187739]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	1.0	ug ml-1	PMID[27187739]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	>	64.0	ug ml-1	PMID[27187739]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MBC	>	64.0	ug ml-1	PMID[27187739]

☑ 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 NPC478815 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	409
0.1-0.2	1864
0.2-0.3	7149
0.3-0.4	10873
0.4-0.5	8466
0.5-0.6	11477
0.6-0.7	2423
0.7-0.8	31
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID

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 NPC478815 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	215
0.1-0.2	691
0.2-0.3	1365
0.3-0.4	2642
0.4-0.5	2768
0.5-0.6	1232
0.6-0.7	229
0.7-0.8	8
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

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