NPASS Compound

Natural Product: NPC611620

Natural Product ID	NPC611620
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ILYCWAKSDCYMBB-OPCMSESCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2356023
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 6.3027 2.7322 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 1.7687 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 1.8058 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 0.4050 -0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9516 -0.0233 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.6373 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 -1.3181 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -2.3656 -0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0661 -2.7760 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -2.0567 -0.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5388 -3.1362 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -2.4513 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -1.1206 -0.8876 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4544 -0.0690 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -0.3833 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.6816 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.4997 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 -0.8316 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3555 -0.9210 -1.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3188 -1.8973 -0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9204 0.4368 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1179 1.3371 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 1.6529 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2136 2.9540 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 1.3286 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 1.5739 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 0.4323 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -0.8162 -0.2194 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5691 -0.6373 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 2.5243 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 2.7311 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 3.7862 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 2.1061 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 2.3216 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 2.4217 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 0.8031 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 0.4953 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -1.1214 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 0.4381 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 0.1616 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -0.8531 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -1.0712 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -3.2812 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -2.9203 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -2.0159 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -3.7842 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -2.1140 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -3.9920 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -3.5149 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -2.3935 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -3.0910 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -1.2351 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -1.4103 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 1.7352 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -1.6198 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2531 -0.8406 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 -1.2085 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2176 -2.4725 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3180 0.9420 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9297 0.2655 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 0.9338 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4988 2.3001 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 1.7001 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 3.7259 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 3.2803 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 2.8412 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 1.8705 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 1.8368 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 2.3740 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 2.1087 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.1224 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 0.7955 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -1.6651 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 -0.1264 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -0.0580 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 14 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 10 1 0 28 13 1 0 23 17 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 4 37 1 6 5 38 1 0 5 39 1 0 5 40 1 0 6 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 6 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 13 52 1 6 15 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 1 24 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 27 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 M END

Standard InCHIKey	ILYCWAKSDCYMBB-OPCMSESCSA-N
Standard InCHI	InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1
SMILES	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)CC[C@@H]3C)CCC[C@]12C

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35889256]
NPO57904	Aerva lanata	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	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	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO17802	Simmondsia chinensis	Oil	n.a.	3.93	n.a.	n.a.	%	PMID[35889256]

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
Potency	15
AC50	63
Inhibition	6

Activity Type	# Activity
Individual protein	72
Single protein	4
Unchecked	4
Organism	3
Protein-protein interaction	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	21136.0	nM	PubChem BioAssay data set
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	13335.9	nM	PubChem BioAssay data set
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	=	17000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	16788.9	nM	PubChem BioAssay data set
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	33498.3	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	11.79	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-4.831	%	Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	16.75	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	=	11200.1	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	6309.6	nM	PubChem BioAssay data set
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	=	6200.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.16	%	Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	3.55	%	Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	40533.4	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT29533	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set

In vivo activity

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

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Mus musculus	LD50	=	288.0	mg/kg	ToxVal

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC611620 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	23441
0.1-0.2	23958
0.2-0.3	2317
0.3-0.4	108
0.4-0.5	22
0.5-0.6	7
0.6-0.7	0
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7222	Intermediate Similarity	NPC49422
0.7222	Intermediate Similarity	NPC9161
0.5645	Remote Similarity	NPC316856
0.5614	Remote Similarity	NPC307965
0.5614	Remote Similarity	NPC18603
0.5614	Remote Similarity	NPC491013
0.5246	Remote Similarity	NPC269877
0.5079	Remote Similarity	NPC315261
0.5079	Remote Similarity	NPC27395

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611620 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7684
0.1-0.2	1318
0.2-0.3	111
0.3-0.4	14
0.4-0.5	8
0.5-0.6	7
0.6-0.7	2
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7150	Approved
1.0	High Similarity	NPD7151	Phase 4
1.0	High Similarity	NPD7152	Approved
0.7222	Intermediate Similarity	NPD7143	Approved
0.7222	Intermediate Similarity	NPD7144	Phase 4
0.6491	Remote Similarity	NPD7145	Phase 4
0.614	Remote Similarity	NPD6932	Phase 4
0.5556	Remote Similarity	NPD6902	Phase 4
0.5246	Remote Similarity	NPD6922	Approved
0.5246	Remote Similarity	NPD6923	Phase 4
0.5079	Remote Similarity	NPD6924	Approved
0.5079	Remote Similarity	NPD6926	Phase 4
0.5079	Remote Similarity	NPD6933	Approved
0.5075	Remote Similarity	NPD7514	Phase 3

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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