NPASS Compound

Structure

NPC246026 OpenBabel06302216212D 64 69 0 0 1 0 0 0 0 0999 V2000 -1.0507 -7.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -7.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -6.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -6.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 -5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -4.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -5.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -4.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -4.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -3.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -4.1126 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.4378 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -2.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -2.2194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7866 -2.1614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1129 -2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -2.5653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 -3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -3.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -4.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 -3.7927 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.5888 -4.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -3.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 3.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 4.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 6.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 7.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2531 7.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 8.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 9.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 10.6476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6152 10.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 11.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 12.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 13.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 14.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 13.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 15.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -3.5971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6821 -3.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -4.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -3.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -3.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -4.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -5.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -4.9055 0.0000 C 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 64 1 0 0 0 0 5 25 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 63 1 0 0 0 0 11 57 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 56 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 56 57 1 0 0 0 0 56 59 1 0 0 0 0 57 58 2 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 M CHG 2 13 -1 26 -1 M END $$$$

Physi-Chem Properties

Molecular Weight:	870.57
Volume:	956.888
LogP:	11.566
LogD:	8.516
LogS:	-6.316
# Rotatable Bonds:	21
TPSA:	132.83
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	9

MedChem Properties

QED Drug-Likeness Score:	0.042
Synthetic Accessibility Score:	7.48
Fsp3:	0.509
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.973
MDCK Permeability:	7.00048394719488e-06
Pgp-inhibitor:	0.995
Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.081
20% Bioavailability (F20%):	0.976
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005
Plasma Protein Binding (PPB):	101.89171600341797%
Volume Distribution (VD):	0.941
Pgp-substrate:	0.7845423221588135%

ADMET: Metabolism

CYP1A2-inhibitor:	0.566
CYP1A2-substrate:	0.835
CYP2C19-inhibitor:	0.65
CYP2C19-substrate:	0.53
CYP2C9-inhibitor:	0.949
CYP2C9-substrate:	0.431
CYP2D6-inhibitor:	0.936
CYP2D6-substrate:	0.072
CYP3A4-inhibitor:	0.874
CYP3A4-substrate:	0.91

ADMET: Excretion

Clearance (CL):	2.772
Half-life (T1/2):	0.034

ADMET: Toxicity

hERG Blockers:	0.901
Human Hepatotoxicity (H-HT):	0.431
Drug-inuced Liver Injury (DILI):	0.844
AMES Toxicity:	0.622
Rat Oral Acute Toxicity:	0.94
Maximum Recommended Daily Dose:	0.992
Skin Sensitization:	0.964
Carcinogencity:	0.114
Eye Corrosion:	0.003
Eye Irritation:	0.007
Respiratory Toxicity:	0.987

Download Data

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

Natural Product: NPC246026

Natural Product ID:	NPC246026
*Common Name:**	ATNHDLDRLWWWCB-AENOIHSZSA-M
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	ATNHDLDRLWWWCB-AENOIHSZSA-M
Standard InCHI:	InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
SMILES:	C=Cc1c(C)c2=CC3=NC(=C4[C@H](C(=O)C5=C(C)C(=Cc6c(CC)c(C)c(C=c1[nH]2)[n-]6)N=C45)C(=O)OC)[C@@H](CCC(=O)OC/C=C(C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	12085802
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0001455] Tetrapyrroles and derivatives [CHEMONTID:0000716] Chlorins

*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
NPO41383	Chlorella sp. + Beijerinckia	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.algal.2019.101744]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	Spanish		DOI[10.1021/jf00010a019]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		DOI[10.1021/jf00016a013]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	Germany		DOI[10.1021/jf00016a013]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	Italy		DOI[10.1021/jf00016a013]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	Turkey		DOI[10.1111/j.1745-4557.2003.tb00250.x]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		DOI[10.17660/ActaHortic.2003.610.16]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[10794642]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[10820090]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[11754554]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12776552]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[15315387]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[16076125]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[16920856]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	Leaves	the campus of Panjab University, Chandigarh, India		PMID[16989303]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[19358604]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[21190690]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22272932]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[23394984]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	Germany		PMID[23394984]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	New Zealand		PMID[23394984]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[2413754]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	Essential oil	n.a.	n.a.	PMID[24641242]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25320841]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26562741]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29517238]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31625751]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO8286	Porophyllum ruderale	Species	Asteraceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	Fruits	n.a.		PMID[9542132]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Herb	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16749	Zostera marina	Species	Zosteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16749	Zostera marina	Species	Zosteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2300	Actinidia deliciosa	Species	Actinidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15538	Eucalyptus citriodora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8286	Porophyllum ruderale	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14579	Mentha spicata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	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
NPO14579	NPC246026	Other	Leaf	275.5	275.5	275.5	mg/100g	Database [DUKE]
NPO2300	NPC246026	n.a.	Fruits	1.723	n.a.	n.a.	mg/100g of FW	DOI[10.1021/jf00010a019]
NPO2300	NPC246026	n.a.	Fruits	4.17	n.a.	n.a.	mg/100g of FW	DOI[10.1111/j.1745-4557.2003.tb00250.x]
NPO2300	NPC246026	n.a.	Fruits	0.55	n.a.	n.a.	mg/100g of FW	PMID[11754554]
NPO11328.1	NPC246026	n.a.	Fruits	0.07	n.a.	n.a.	mg/100g of FW	PMID[16076125]
NPO2300	NPC246026	n.a.	Fruits	1.12	n.a.	n.a.	mg/100g of FW	PMID[16076125]
NPO15538	NPC246026	n.a.	Leaves	0.15 ± 0.01	n.a.	n.a.	μg/mg of DW	PMID[16989303]
NPO15538	NPC246026	n.a.	Leaves	0.20 ± 0.02	n.a.	n.a.	μg/mg of DW	PMID[16989303]
NPO15538	NPC246026	n.a.	Leaves	1.24 ± 0.26	n.a.	n.a.	μg/mg of DW	PMID[16989303]
NPO15538	NPC246026	n.a.	Leaves	1.82 ± 0.0	n.a.	n.a.	μg/mg of DW	PMID[16989303]
NPO42044	NPC246026	n.a.	n.a.	52 ± 1304	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	26 ± 0548	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	44 ± 0548	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	56 ± 114	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	62 ± 1304	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	24 ± 0548	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	3 ± 0	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	n.a.	74 ± 1517	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO4640	NPC246026	n.a.	n.a.	3.35 ± 0.11	n.a.	n.a.	µg/g of FW	PMID[35161358]
NPO4640	NPC246026	n.a.	n.a.	3.37 ± 0.33	n.a.	n.a.	µg/g of FW	PMID[35161358]
NPO8286	NPC246026	n.a.	n.a.	10.45 ± 0.52	n.a.	n.a.	µg/g of FW	PMID[35161358]
NPO8286	NPC246026	n.a.	n.a.	5.55 ± 0.53	n.a.	n.a.	µg/g of FW	PMID[35161358]
NPO42044	NPC246026	n.a.	Seeds	42 ± 108	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	4 ± 07	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	38 ± 111	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	46 ± 13	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	36 ± 087	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	72 ± 26	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	52 ± 111	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	52 ± 116	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]
NPO42044	NPC246026	n.a.	Seeds	42 ± 106	n.a.	n.a.	μg/g of DM	DOI[10.2139/ssrn.4105036]

☑ 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

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

☑ 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 NPC246026 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	343
0.1-0.2	2079
0.2-0.3	8876
0.3-0.4	20404
0.4-0.5	6837
0.5-0.6	2805
0.6-0.7	1261
0.7-0.8	83
0.8-0.85	1
0.85-0.9	6
0.9-0.95	2
0.95-1	0

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 NPC246026 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	225
0.1-0.2	632
0.2-0.3	784
0.3-0.4	2220
0.4-0.5	3234
0.5-0.6	1756
0.6-0.7	271
0.7-0.8	13
0.8-0.85	10
0.85-0.9	4
0.9-0.95	1
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