NPASS Compound

Structure

NPC167027 OpenBabel07101718312D 112123 0 0 1 0 0 0 0 0999 V2000 3.5686 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8551 -2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3910 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6589 -2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3910 -7.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9890 -6.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0827 -0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4781 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 3.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2570 -8.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3910 -4.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0608 -3.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9890 -5.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8551 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3910 -2.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4781 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7929 -2.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.2570 -6.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4781 -2.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1667 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9268 -4.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.2570 -3.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4781 1.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 -1.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.5249 -3.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.1230 -5.2266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9890 -0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7211 -0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8551 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7211 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 2.8060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4781 1.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7929 -3.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.2570 -2.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9781 1.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.9890 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4781 2.8060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -1.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4781 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.1230 -7.2266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4781 -2.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5686 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4781 1.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9781 1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.9890 -6.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9781 -1.5241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0608 -2.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.5871 -1.2266 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -20.8551 1.7734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -20.4890 -7.5926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -4.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9268 -5.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5871 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 3.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2570 -0.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.4890 -7.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9890 -8.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 3.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 -8.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -3.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -0.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5249 -2.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2570 -5.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 -4.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6589 -4.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1230 -2.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9268 -2.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1473 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9563 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 10 88 1 0 0 0 0 11 89 1 0 0 0 0 12 90 1 0 0 0 0 13 91 1 0 0 0 0 14 92 1 0 0 0 0 15 24 2 0 0 0 0 15 31 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 17 38 1 0 0 0 0 18 33 1 0 0 0 0 19 39 1 0 0 0 0 19 67 1 0 0 0 0 20 88 1 0 0 0 0 21 93 1 0 0 0 0 22 36 1 0 0 0 0 22 95 1 0 0 0 0 23 74 2 0 0 0 0 23 94 1 0 0 0 0 24 40 1 0 0 0 0 25 41 2 0 0 0 0 25 42 1 0 0 0 0 26 3 1 1 0 0 0 26 49 1 0 0 0 0 26 96 1 0 0 0 0 27 4 1 6 0 0 0 27 50 1 0 0 0 0 27 98 1 0 0 0 0 28 5 1 1 0 0 0 28 48 1 0 0 0 0 28108 1 0 0 0 0 29 6 1 1 0 0 0 29 59 1 0 0 0 0 29 97 1 0 0 0 0 30 7 1 6 0 0 0 30 60 1 0 0 0 0 30 99 1 0 0 0 0 31 75 1 0 0 0 0 32 40 2 0 0 0 0 32 76 1 0 0 0 0 33 48 1 0 0 0 0 33 77 1 1 0 0 0 34 49 1 0 0 0 0 34100 1 1 0 0 0 35 20 1 6 0 0 0 35 51 1 0 0 0 0 35102 1 0 0 0 0 36 53 1 0 0 0 0 36101 1 1 0 0 0 37 21 1 1 0 0 0 37 52 1 0 0 0 0 37109 1 0 0 0 0 38 96 1 0 0 0 0 38103 1 1 0 0 0 39 97 1 0 0 0 0 39100 1 6 0 0 0 40 61 1 0 0 0 0 41 54 1 0 0 0 0 41 62 1 0 0 0 0 42 44 2 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 54 2 0 0 0 0 43 72 1 0 0 0 0 44 78 1 0 0 0 0 45 51 1 0 0 0 0 45 56 1 0 0 0 0 45 79 1 6 0 0 0 46 52 1 0 0 0 0 46 63 1 0 0 0 0 46 80 1 6 0 0 0 47 55 1 0 0 0 0 47 64 1 0 0 0 0 47 81 1 1 0 0 0 48103 1 6 0 0 0 49104 1 6 0 0 0 50 55 1 0 0 0 0 50 89 1 6 0 0 0 51105 1 1 0 0 0 52110 1 6 0 0 0 53 57 1 0 0 0 0 53 94 1 6 0 0 0 54 90 1 0 0 0 0 55106 1 6 0 0 0 56 65 1 0 0 0 0 56 91 1 6 0 0 0 57 70 1 1 0 0 0 57 82 1 0 0 0 0 58 66 1 0 0 0 0 58 68 1 6 0 0 0 58 83 1 0 0 0 0 59 67 1 6 0 0 0 59 92 1 0 0 0 0 60 68 1 1 0 0 0 60111 1 0 0 0 0 61 84 2 0 0 0 0 61101 1 0 0 0 0 62 85 2 0 0 0 0 62104 1 0 0 0 0 63 93 1 0 0 0 0 63107 1 1 0 0 0 64 98 1 0 0 0 0 64105 1 6 0 0 0 65102 1 0 0 0 0 65107 1 6 0 0 0 66 99 1 0 0 0 0 66106 1 6 0 0 0 67 8 1 6 0 0 0 67 73 1 0 0 0 0 68 9 1 1 0 0 0 68112 1 0 0 0 0 69 18 1 6 0 0 0 69108 1 0 0 0 0 69111 1 0 0 0 0 69112 1 0 0 0 0 70 95 1 6 0 0 0 70109 1 0 0 0 0 70110 1 0 0 0 0 73 86 2 0 0 0 0 73 87 2 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1645.5
Volume:	1474.471
LogP:	4.005
LogD:	1.992
LogS:	-3.474
# Rotatable Bonds:	25
TPSA:	507.17
# H-Bond Aceptor:	40
# H-Bond Donor:	9
# Rings:	12
# Heavy Atoms:	42

MedChem Properties

QED Drug-Likeness Score:	0.024
Synthetic Accessibility Score:	8.345
Fsp3:	0.786
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.353
MDCK Permeability:	0.0009129757527261972
Pgp-inhibitor:	0.0
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.705
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.182

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.311
Plasma Protein Binding (PPB):	77.6754379272461%
Volume Distribution (VD):	-0.062
Pgp-substrate:	6.131239891052246%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.998
CYP2C19-inhibitor:	0.011
CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.021
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.036
CYP3A4-inhibitor:	0.137
CYP3A4-substrate:	0.81

ADMET: Excretion

Clearance (CL):	0.184
Half-life (T1/2):	0.338

ADMET: Toxicity

hERG Blockers:	0.413
Human Hepatotoxicity (H-HT):	0.329
Drug-inuced Liver Injury (DILI):	0.996
AMES Toxicity:	0.176
Rat Oral Acute Toxicity:	0.028
Maximum Recommended Daily Dose:	0.025
Skin Sensitization:	0.247
Carcinogencity:	0.029
Eye Corrosion:	0.003
Eye Irritation:	0.007
Respiratory Toxicity:	0.026

Download Data

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

Natural Product: NPC167027

Natural Product ID:	NPC167027
*Common Name:**	[(2R,3R,4R,6S)-6-[(2R,2'r,3's,3Ar,4R,4'r,6S,7S,7Ar)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3'r,3As,4'r,5'r,6S,7R,7As)-5'-(2,4-Dihydroxy-6-Methylbenzoyl)Oxy-4'-Formyloxy-3',7-Dihydroxyspiro[4,6,7,7A-Tetrahydro-3Ah-[1,3]Dioxolo[4,5-C]Pyran-2,2'-Oxane]-6-Yl]Oxy-4-Hydroxy-5-Methoxy-2-(Methoxymethyl)Oxan-3-Yl]Oxy-3-Hydroxy-5-Methoxy-6-Methyloxan-4-Yl]Oxy-4',7-Dihydroxy-2',4,7A-Trimethylspiro[3A,4,6,7-Tetrahydro-[1,3]Dioxolo[4,5-C]Pyran-2,6'-Oxane]-3'-Yl]Oxy-4-[(2S,4S,5R,6S)-5-Methoxy-4,6-Dimethyl-4-Nitrooxan-2-Yl]Oxy-2-Methyloxan-3-Yl] 3,5-Dichloro-4-Hydroxy-2-Methoxy-6-Methylbenzoate
IUPAC Name:	[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3'R,3aS,4'R,5'R,6S,7R,7aS)-5'-(2,4-dihydroxy-6-methylbenzoyl)oxy-4'-formyloxy-3',7-dihydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
Synonyms:	SCH-58775
Standard InCHIKey:	NJTDGKBSSNFZHZ-NBZATOKKSA-N
Standard InCHI:	InChI=1S/C70H97Cl2NO39/c1-24-15-31(75)16-32(76)40(24)61(84)101-36-22-95-70(57(82)53(36)94-23-74)109-37-21-93-63(46(80)52(37)110-70)107-65-56(91-13)45(79)51(35(102-65)20-88-10)105-64-47(81)55(50(89-11)27(4)98-64)106-66-58(83)68(9)60(30(7)99-66)111-69(112-68)18-33(77)48(28(5)108-69)103-38-17-34(100-39-19-67(8,73(86)87)59(92-14)29(6)97-39)49(26(3)96-38)104-62(85)41-25(2)42(71)44(78)43(72)54(41)90-12/h15-16,23,26-30,33-39,45-53,55-60,63-66,75-83H,17-22H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58-,59+,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1
SMILES:	Cc1cc(cc(c1C(=O)O[C@@H]1CO[C@]2([C@@H]([C@H]1OC=O)O)O[C@H]1CO[C@H]([C@@H]([C@@H]1O2)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](COC)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)OC)O[C@H]1[C@H]([C@]2(C)[C@@H]([C@@H](C)O1)O[C@]1(C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)OC(=O)c1c(C)c(c(c(c1OC)Cl)O)Cl)O[C@H]1C[C@@](C)([C@H]([C@H](C)O1)OC)N(=O)=O)O)O2)O)O)O)OC)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL443945
PubChem CID:	44575976
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

*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
NPO21710.1	Micromonospora carbonacea	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[12444681]

☑ 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	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	18.0	mm	PMID[523358]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	15.0	mm	PMID[523358]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	21.0	mm	PMID[523358]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	17.0	mm	PMID[523358]

☑ 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 NPC167027 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	487
0.1-0.2	2206
0.2-0.3	5888
0.3-0.4	11754
0.4-0.5	9407
0.5-0.6	10410
0.6-0.7	2516
0.7-0.8	25
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9806	High Similarity	NPC83933
0.9515	High Similarity	NPC85735
0.9272	High Similarity	NPC133678
0.8116	Intermediate Similarity	NPC136411
0.7488	Intermediate Similarity	NPC470099
0.7488	Intermediate Similarity	NPC39409
0.7451	Intermediate Similarity	NPC69868
0.7442	Intermediate Similarity	NPC471804
0.7442	Intermediate Similarity	NPC471812
0.7407	Intermediate Similarity	NPC470100
0.7373	Intermediate Similarity	NPC471810
0.7373	Intermediate Similarity	NPC471806
0.7373	Intermediate Similarity	NPC471807
0.7356	Intermediate Similarity	NPC249977
0.7352	Intermediate Similarity	NPC48822
0.7327	Intermediate Similarity	NPC471813
0.7327	Intermediate Similarity	NPC471805
0.7327	Intermediate Similarity	NPC121100
0.7315	Intermediate Similarity	NPC474499
0.7306	Intermediate Similarity	NPC247104
0.7304	Intermediate Similarity	NPC257309
0.7299	Intermediate Similarity	NPC470422
0.7297	Intermediate Similarity	NPC108744
0.7281	Intermediate Similarity	NPC471803
0.7269	Intermediate Similarity	NPC191606
0.7264	Intermediate Similarity	NPC477568
0.726	Intermediate Similarity	NPC99216
0.726	Intermediate Similarity	NPC7752
0.726	Intermediate Similarity	NPC221185
0.7251	Intermediate Similarity	NPC288152
0.7251	Intermediate Similarity	NPC257011
0.7251	Intermediate Similarity	NPC9002
0.7251	Intermediate Similarity	NPC137871
0.724	Intermediate Similarity	NPC313541
0.7225	Intermediate Similarity	NPC68592
0.7225	Intermediate Similarity	NPC298666
0.7225	Intermediate Similarity	NPC262222
0.7204	Intermediate Similarity	NPC210808
0.7204	Intermediate Similarity	NPC199079
0.7196	Intermediate Similarity	NPC120952
0.7196	Intermediate Similarity	NPC241196
0.7195	Intermediate Similarity	NPC470200
0.7195	Intermediate Similarity	NPC316274
0.7195	Intermediate Similarity	NPC470195
0.7195	Intermediate Similarity	NPC470194
0.7195	Intermediate Similarity	NPC470198
0.7195	Intermediate Similarity	NPC470196
0.7195	Intermediate Similarity	NPC470193
0.7195	Intermediate Similarity	NPC282474
0.7195	Intermediate Similarity	NPC470197
0.7195	Intermediate Similarity	NPC314687
0.719	Intermediate Similarity	NPC472032
0.7183	Intermediate Similarity	NPC63105
0.7173	Intermediate Similarity	NPC316461
0.717	Intermediate Similarity	NPC474857
0.7163	Intermediate Similarity	NPC471801
0.7143	Intermediate Similarity	NPC99937
0.713	Intermediate Similarity	NPC470453
0.713	Intermediate Similarity	NPC470452
0.713	Intermediate Similarity	NPC164047
0.713	Intermediate Similarity	NPC470448
0.713	Intermediate Similarity	NPC469371
0.713	Intermediate Similarity	NPC151292
0.7129	Intermediate Similarity	NPC311850
0.7123	Intermediate Similarity	NPC316091
0.7123	Intermediate Similarity	NPC313386
0.7116	Intermediate Similarity	NPC471802
0.7115	Intermediate Similarity	NPC472405
0.711	Intermediate Similarity	NPC470103
0.711	Intermediate Similarity	NPC471811
0.711	Intermediate Similarity	NPC475220
0.711	Intermediate Similarity	NPC473686
0.711	Intermediate Similarity	NPC221140
0.711	Intermediate Similarity	NPC471809
0.711	Intermediate Similarity	NPC475352
0.711	Intermediate Similarity	NPC229817
0.7104	Intermediate Similarity	NPC470199
0.7104	Intermediate Similarity	NPC314459
0.7103	Intermediate Similarity	NPC198199
0.7098	Intermediate Similarity	NPC154720
0.7097	Intermediate Similarity	NPC199172
0.7097	Intermediate Similarity	NPC35924
0.7083	Intermediate Similarity	NPC245059
0.7083	Intermediate Similarity	NPC84494
0.7081	Intermediate Similarity	NPC298171
0.7081	Intermediate Similarity	NPC473696
0.7081	Intermediate Similarity	NPC475382
0.7078	Intermediate Similarity	NPC294863
0.7078	Intermediate Similarity	NPC282636
0.7072	Intermediate Similarity	NPC214901
0.707	Intermediate Similarity	NPC45072
0.7067	Intermediate Similarity	NPC328093
0.7064	Intermediate Similarity	NPC471808
0.7064	Intermediate Similarity	NPC471814
0.7064	Intermediate Similarity	NPC195675
0.7062	Intermediate Similarity	NPC70441
0.7062	Intermediate Similarity	NPC28669
0.7062	Intermediate Similarity	NPC474061
0.7056	Intermediate Similarity	NPC213052
0.7051	Intermediate Similarity	NPC475161
0.7051	Intermediate Similarity	NPC477860
0.7048	Intermediate Similarity	NPC473644
0.7048	Intermediate Similarity	NPC470081
0.7042	Intermediate Similarity	NPC138990
0.7042	Intermediate Similarity	NPC298778
0.7042	Intermediate Similarity	NPC209550
0.7042	Intermediate Similarity	NPC277532
0.7042	Intermediate Similarity	NPC175429
0.7037	Intermediate Similarity	NPC28160
0.7033	Intermediate Similarity	NPC101636
0.7033	Intermediate Similarity	NPC298401
0.7032	Intermediate Similarity	NPC33083
0.7032	Intermediate Similarity	NPC241847
0.7027	Intermediate Similarity	NPC220369
0.7023	Intermediate Similarity	NPC264922
0.7019	Intermediate Similarity	NPC279732
0.7018	Intermediate Similarity	NPC475662
0.7018	Intermediate Similarity	NPC473631
0.7018	Intermediate Similarity	NPC293227
0.7018	Intermediate Similarity	NPC473717
0.7014	Intermediate Similarity	NPC135358
0.7014	Intermediate Similarity	NPC173352
0.7014	Intermediate Similarity	NPC58653
0.7014	Intermediate Similarity	NPC68850
0.7014	Intermediate Similarity	NPC287889
0.7009	Intermediate Similarity	NPC470560
0.7009	Intermediate Similarity	NPC261254
0.7009	Intermediate Similarity	NPC180918
0.7005	Intermediate Similarity	NPC192539
0.7	Intermediate Similarity	NPC474096
0.6995	Remote Similarity	NPC473202
0.6995	Remote Similarity	NPC105283
0.6995	Remote Similarity	NPC43587
0.6995	Remote Similarity	NPC293629
0.6991	Remote Similarity	NPC14187
0.6991	Remote Similarity	NPC255799
0.6991	Remote Similarity	NPC292019
0.6991	Remote Similarity	NPC475233
0.6991	Remote Similarity	NPC89127
0.6991	Remote Similarity	NPC46958
0.6991	Remote Similarity	NPC471669
0.6991	Remote Similarity	NPC122467
0.6991	Remote Similarity	NPC324220
0.6991	Remote Similarity	NPC312630
0.6991	Remote Similarity	NPC202908
0.6991	Remote Similarity	NPC473862
0.6991	Remote Similarity	NPC48984
0.6986	Remote Similarity	NPC97285
0.6986	Remote Similarity	NPC223860
0.6986	Remote Similarity	NPC246469
0.6986	Remote Similarity	NPC142860
0.6986	Remote Similarity	NPC271270
0.6986	Remote Similarity	NPC249560
0.6986	Remote Similarity	NPC275977
0.6986	Remote Similarity	NPC106700
0.6982	Remote Similarity	NPC48474
0.6982	Remote Similarity	NPC264302
0.6981	Remote Similarity	NPC256188
0.6981	Remote Similarity	NPC32641
0.6981	Remote Similarity	NPC64425
0.6981	Remote Similarity	NPC477613
0.6981	Remote Similarity	NPC186816
0.6981	Remote Similarity	NPC11432
0.6981	Remote Similarity	NPC12013
0.6981	Remote Similarity	NPC476470
0.6981	Remote Similarity	NPC221342
0.6981	Remote Similarity	NPC142142
0.6981	Remote Similarity	NPC203145
0.6981	Remote Similarity	NPC189564
0.6977	Remote Similarity	NPC25724
0.6963	Remote Similarity	NPC477571
0.6963	Remote Similarity	NPC477573
0.6963	Remote Similarity	NPC477572
0.6963	Remote Similarity	NPC44328
0.6963	Remote Similarity	NPC79056
0.6963	Remote Similarity	NPC177731
0.6963	Remote Similarity	NPC470562
0.6963	Remote Similarity	NPC105095
0.6959	Remote Similarity	NPC89052
0.6959	Remote Similarity	NPC251417
0.6959	Remote Similarity	NPC173837
0.6955	Remote Similarity	NPC295625
0.6955	Remote Similarity	NPC470719
0.6955	Remote Similarity	NPC87583
0.6955	Remote Similarity	NPC473554
0.6948	Remote Similarity	NPC298847
0.6947	Remote Similarity	NPC131405
0.6944	Remote Similarity	NPC470454
0.6944	Remote Similarity	NPC68381
0.6944	Remote Similarity	NPC474345
0.6944	Remote Similarity	NPC199533
0.6944	Remote Similarity	NPC102028
0.6941	Remote Similarity	NPC162394
0.6941	Remote Similarity	NPC156785
0.6941	Remote Similarity	NPC241781
0.694	Remote Similarity	NPC315253
0.6938	Remote Similarity	NPC22062
0.6938	Remote Similarity	NPC138811
0.6938	Remote Similarity	NPC473634
0.6937	Remote Similarity	NPC472721

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 NPC167027 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	318
0.1-0.2	988
0.2-0.3	2327
0.3-0.4	3176
0.4-0.5	1802
0.5-0.6	453
0.6-0.7	86
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
0.7149	Intermediate Similarity	NPD7783	Phase 2
0.7149	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD8151	Discontinued
0.6963	Remote Similarity	NPD7472	Approved
0.6963	Remote Similarity	NPD7074	Phase 3
0.6944	Remote Similarity	NPD7808	Phase 3
0.6916	Remote Similarity	NPD7054	Approved
0.6916	Remote Similarity	NPD7697	Approved
0.6916	Remote Similarity	NPD7696	Phase 3
0.6916	Remote Similarity	NPD7698	Approved
0.6898	Remote Similarity	NPD7251	Discontinued
0.6886	Remote Similarity	NPD8320	Phase 1
0.6886	Remote Similarity	NPD8319	Approved
0.687	Remote Similarity	NPD7701	Phase 2
0.6852	Remote Similarity	NPD6797	Phase 2
0.6838	Remote Similarity	NPD7930	Approved
0.6837	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD7870	Phase 2
0.6812	Remote Similarity	NPD7871	Phase 2
0.681	Remote Similarity	NPD7874	Approved
0.681	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD7228	Approved
0.6784	Remote Similarity	NPD6782	Approved
0.6784	Remote Similarity	NPD6777	Approved
0.6784	Remote Similarity	NPD6780	Approved
0.6784	Remote Similarity	NPD6778	Approved
0.6784	Remote Similarity	NPD6776	Approved
0.6784	Remote Similarity	NPD6781	Approved
0.6784	Remote Similarity	NPD6779	Approved
0.6771	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.673	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD7699	Phase 2
0.6696	Remote Similarity	NPD7700	Phase 2
0.6696	Remote Similarity	NPD7435	Discontinued
0.6667	Remote Similarity	NPD6559	Discontinued
0.6652	Remote Similarity	NPD6823	Phase 2
0.6638	Remote Similarity	NPD7801	Approved
0.6636	Remote Similarity	NPD3818	Discontinued
0.6636	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD8313	Approved
0.6606	Remote Similarity	NPD8312	Approved
0.6591	Remote Similarity	NPD7240	Approved
0.6564	Remote Similarity	NPD6534	Approved
0.6564	Remote Similarity	NPD4363	Phase 3
0.6564	Remote Similarity	NPD6535	Approved
0.6564	Remote Similarity	NPD4360	Phase 2
0.6544	Remote Similarity	NPD2403	Approved
0.6529	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD7819	Suspended
0.6496	Remote Similarity	NPD7999	Approved
0.6468	Remote Similarity	NPD6166	Phase 2
0.6468	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD6234	Discontinued
0.6463	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD4361	Phase 2
0.6449	Remote Similarity	NPD4965	Approved
0.6449	Remote Similarity	NPD4967	Phase 2
0.6449	Remote Similarity	NPD4966	Approved
0.6445	Remote Similarity	NPD4380	Phase 2
0.6438	Remote Similarity	NPD5005	Approved
0.6438	Remote Similarity	NPD5006	Approved
0.6419	Remote Similarity	NPD7075	Discontinued
0.6419	Remote Similarity	NPD6312	Discontinued
0.6406	Remote Similarity	NPD6959	Discontinued
0.6396	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD1852	Discontinued
0.6376	Remote Similarity	NPD5711	Approved
0.6376	Remote Similarity	NPD5710	Approved
0.6372	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD7585	Approved
0.6368	Remote Similarity	NPD7685	Pre-registration
0.6331	Remote Similarity	NPD8059	Phase 3
0.6331	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.633	Remote Similarity	NPD7199	Phase 2
0.6329	Remote Similarity	NPD7583	Approved
0.6329	Remote Similarity	NPD7584	Approved
0.6327	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD1934	Approved
0.6308	Remote Similarity	NPD37	Approved
0.6304	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD6212	Phase 3
0.6304	Remote Similarity	NPD6213	Phase 3
0.6301	Remote Similarity	NPD6232	Discontinued
0.63	Remote Similarity	NPD8150	Discontinued
0.629	Remote Similarity	NPD7473	Discontinued
0.6286	Remote Similarity	NPD2533	Approved
0.6286	Remote Similarity	NPD2532	Approved
0.6286	Remote Similarity	NPD2534	Approved
0.6279	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD8455	Phase 2
0.6274	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD4420	Approved
0.625	Remote Similarity	NPD3817	Phase 2
0.625	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD5844	Phase 1
0.6204	Remote Similarity	NPD1465	Phase 2
0.6203	Remote Similarity	NPD7680	Approved
0.6199	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD3749	Approved
0.6188	Remote Similarity	NPD3751	Discontinued
0.6175	Remote Similarity	NPD5402	Approved
0.6171	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.617	Remote Similarity	NPD8285	Discontinued
0.6157	Remote Similarity	NPD6801	Discontinued
0.6154	Remote Similarity	NPD3787	Discontinued
0.6151	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD3882	Suspended
0.614	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD5494	Approved
0.6129	Remote Similarity	NPD2801	Approved
0.6114	Remote Similarity	NPD5058	Phase 3
0.6111	Remote Similarity	NPD7411	Suspended
0.6098	Remote Similarity	NPD8404	Phase 2
0.6087	Remote Similarity	NPD8434	Phase 2
0.6085	Remote Similarity	NPD6799	Approved
0.6075	Remote Similarity	NPD5403	Approved
0.6075	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6073	Remote Similarity	NPD7768	Phase 2
0.6053	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6052	Remote Similarity	NPD3819	Phase 2
0.6044	Remote Similarity	NPD7799	Discontinued
0.6035	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD5822	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6009	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.6009	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6009	Remote Similarity	NPD1511	Approved
0.6008	Remote Similarity	NPD4914	Approved
0.6008	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6	Remote Similarity	NPD8067	Phase 3
0.6	Remote Similarity	NPD1549	Phase 2
0.5991	Remote Similarity	NPD6599	Discontinued
0.5982	Remote Similarity	NPD5242	Approved
0.5981	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.5981	Remote Similarity	NPD5401	Approved
0.5974	Remote Similarity	NPD6785	Approved
0.5974	Remote Similarity	NPD6784	Approved
0.5962	Remote Similarity	NPD8153	Approved
0.5962	Remote Similarity	NPD8152	Approved
0.5962	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD5353	Approved
0.5953	Remote Similarity	NPD1512	Approved
0.5953	Remote Similarity	NPD7942	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD7266	Discontinued
0.5943	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD3750	Approved
0.5933	Remote Similarity	NPD1510	Phase 2
0.5931	Remote Similarity	NPD8407	Phase 2
0.5917	Remote Similarity	NPD4972	Discontinued
0.5915	Remote Similarity	NPD7296	Approved
0.5907	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.5899	Remote Similarity	NPD1653	Approved
0.5893	Remote Similarity	NPD8127	Discontinued
0.5892	Remote Similarity	NPD4387	Approved
0.5892	Remote Similarity	NPD4386	Approved
0.589	Remote Similarity	NPD958	Approved
0.5889	Remote Similarity	NPD6258	Discontinued
0.5882	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.588	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.5877	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.5873	Remote Similarity	NPD8366	Approved
0.5872	Remote Similarity	NPD7458	Discontinued
0.587	Remote Similarity	NPD7827	Phase 1
0.5869	Remote Similarity	NPD4628	Phase 3
0.5868	Remote Similarity	NPD7497	Discontinued
0.5843	Remote Similarity	NPD8491	Approved
0.5841	Remote Similarity	NPD3887	Approved
0.5841	Remote Similarity	NPD2354	Approved
0.5833	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD5544	Approved
0.583	Remote Similarity	NPD6625	Approved
0.5829	Remote Similarity	NPD2935	Discontinued
0.5829	Remote Similarity	NPD1551	Phase 2
0.5829	Remote Similarity	NPD2796	Approved
0.582	Remote Similarity	NPD8469	Approved
0.5817	Remote Similarity	NPD1240	Approved
0.5816	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.581	Remote Similarity	NPD7907	Approved
0.5801	Remote Similarity	NPD8368	Discontinued
0.5797	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD1184	Approved
0.5787	Remote Similarity	NPD7390	Discontinued
0.5782	Remote Similarity	NPD5588	Approved
0.5769	Remote Similarity	NPD6723	Discontinued
0.5768	Remote Similarity	NPD7565	Approved
0.5763	Remote Similarity	NPD8361	Approved
0.5763	Remote Similarity	NPD8360	Approved
0.5762	Remote Similarity	NPD1607	Approved
0.576	Remote Similarity	NPD7004	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