NPASS Compound

Natural Product: NPC611191

Natural Product ID	NPC611191
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VEFSVJGWJQPWFS-ZXKKMYOJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL4294164
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 123128 0 0 0 0 0 0 0 0999 V2000 -10.5514 -1.1998 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2920 -0.6430 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2935 0.2541 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6000 0.7149 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0458 0.8022 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 1.6619 1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8101 0.4291 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 0.9408 0.7447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7176 -0.0409 1.4235 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0823 0.5353 2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -0.8128 0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6757 -1.8112 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 -2.6391 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 -3.5890 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9582 -4.5338 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 -3.6999 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -1.6857 1.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0065 -3.0600 1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -1.3301 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -0.3144 0.7881 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5682 0.9320 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 0.0025 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 0.3050 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 0.3712 -1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 0.2469 -0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6658 0.1964 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1755 -1.0946 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 1.3530 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 1.4166 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.4420 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5111 0.8523 -0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 1.7328 -0.4317 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0285 1.7475 -1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 0.7414 -2.0185 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7668 0.2594 -3.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 0.7584 -4.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5593 -0.7550 -3.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8004 -0.4594 -1.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7804 -1.3783 -1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1318 -0.0309 0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6877 -0.9345 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 1.3777 0.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7382 2.2510 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.8816 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3828 -0.2550 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.9342 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 2.2410 2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 0.4715 0.8179 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7398 -0.7325 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -1.2415 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -0.8166 0.3373 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2229 -2.0203 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 0.0109 -0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4588 1.4752 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 1.7002 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1328 3.1964 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 1.4121 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6358 -2.2973 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4543 -0.7312 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6128 -1.0015 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3720 -1.0086 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4364 1.4165 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1899 1.2919 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1876 -0.1586 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 1.6771 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -0.8247 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 0.4733 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -1.2991 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 -2.3614 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0213 -4.5501 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 -5.5485 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -4.3595 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -1.7221 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -3.2727 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -2.2801 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.0426 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 0.9781 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 0.9291 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.8652 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 0.5316 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 1.4202 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -0.2861 -2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 1.2318 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -1.1848 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -1.9558 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.0640 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 2.2947 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.1507 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 0.5605 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 2.3156 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 2.5364 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 2.7737 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9841 1.0915 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1207 -1.3726 -4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -0.9224 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2214 -1.8164 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2510 -0.0356 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 -0.9316 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 1.5025 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5531 2.8913 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -0.9891 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -0.6603 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3204 0.2713 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 2.8589 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 1.6352 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 3.1895 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 1.3086 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 -0.4640 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -1.5372 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.0409 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.3742 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -1.9989 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -2.9666 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.0632 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.3357 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.9372 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 2.0436 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 3.5505 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 3.7454 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 3.4427 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 0.8972 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4578 0.7529 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 2.3233 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 6 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 11 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 34 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 30 44 1 0 44 45 1 1 44 46 1 0 46 47 1 0 44 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 6 22 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 55 8 1 0 53 11 1 0 51 20 1 0 51 25 1 0 48 26 1 0 42 32 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 4 62 1 0 4 63 1 0 4 64 1 0 8 65 1 1 9 66 1 1 10 67 1 0 12 68 1 0 12 69 1 0 15 70 1 0 15 71 1 0 15 72 1 0 17 73 1 1 18 74 1 0 19 75 1 0 19 76 1 0 21 77 1 0 21 78 1 0 21 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 1 27 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 1 32 92 1 1 34 93 1 6 37 94 1 0 38 95 1 1 39 96 1 0 40 97 1 6 41 98 1 0 42 99 1 1 43100 1 0 45101 1 0 45102 1 0 45103 1 0 46104 1 0 46105 1 0 47106 1 0 48107 1 1 49108 1 0 49109 1 0 50110 1 0 50111 1 0 52112 1 0 52113 1 0 52114 1 0 53115 1 6 54116 1 0 54117 1 0 56118 1 0 56119 1 0 56120 1 0 57121 1 0 57122 1 0 57123 1 0 M END

Standard InCHIKey	VEFSVJGWJQPWFS-ZXKKMYOJSA-N
Standard InCHI	InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
SMILES	C/C=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C

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
NPO29166	Gymnema sylvestre	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11274-011-0870-8]
NPO29166	Gymnema sylvestre	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11627-014-9655-8]
NPO29166	Gymnema sylvestre	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29166	Gymnema sylvestre	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29166	Gymnema sylvestre	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29166	Gymnema sylvestre	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29166	Gymnema sylvestre	Species	Apocynaceae	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

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
Ratio	66
Activity	2
Inhibition	2

Activity Type	# Activity
Individual protein	9
Cell line	1
Protein nucleic-acid complex	27
Single protein	30
Unchecked	2
Protein family	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1429	Individual protein	Heat shock protein HSP 90-beta	Homo sapiens	Ratio	=	0.737	n.a.	PMID[28256837]
NPT1224	Individual protein	Glyceraldehyde-3-phosphate dehydrogenase liver	Homo sapiens	Ratio	=	0.524	n.a.	PMID[28256837]
NPT2604	Individual protein	Heat shock cognate 71 kDa protein	Homo sapiens	Ratio	=	0.615	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.448	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.527	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.238	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.33	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.313	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.818	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.39	n.a.	PMID[28256837]
NPT28441	Single protein	Elongation factor 1-beta	Homo sapiens	Ratio	=	0.525	n.a.	PMID[28256837]
NPT4718	Individual protein	Transketolase	Homo sapiens	Ratio	=	0.623	n.a.	PMID[28256837]
NPT27115	Single protein	Heat shock protein HSP 60	Homo sapiens	Ratio	=	0.57	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.075	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.105	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.245	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.062	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.173	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.255	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.114	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.069	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.453	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.332	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.27	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.16	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.269	n.a.	PMID[28256837]
NPT26015	Single protein	14-3-3 protein zeta/delta	Homo sapiens	Ratio	=	0.62	n.a.	PMID[28256837]
NPT28128	Single protein	Peroxiredoxin-1	Homo sapiens	Ratio	=	1.059	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.396	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.439	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.119	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.405	n.a.	PMID[28256837]
NPT28154	Protein nucleic-acid complex	80S Ribosome	Homo sapiens	Ratio	=	0.158	n.a.	PMID[28256837]
NPT29751	Single protein	Poly(rC)-binding protein 2	Homo sapiens	Ratio	=	0.633	n.a.	PMID[28256837]
NPT29765	Single protein	Rho-related GTP-binding protein RhoQ	Homo sapiens	Ratio	=	0.706	n.a.	PMID[28256837]
NPT29004	Single protein	Elongation factor 1-alpha 1	Homo sapiens	Ratio	=	0.629	n.a.	PMID[28256837]
NPT888	Individual protein	78 kDa glucose-regulated protein	Homo sapiens	Ratio	=	0.527	n.a.	PMID[28256837]
NPT29227	Single protein	40S ribosomal protein S6	Homo sapiens	Ratio	=	0.317	n.a.	PMID[28256837]
NPT29847	Single protein	Programmed cell death protein 6	Homo sapiens	Ratio	=	0.68	n.a.	PMID[28256837]
NPT29347	Single protein	Elongation factor 1-delta	Homo sapiens	Ratio	=	0.622	n.a.	PMID[28256837]
NPT29460	Single protein	Phosphate carrier protein, mitochondrial	Homo sapiens	Ratio	=	0.57	n.a.	PMID[28256837]
NPT25569	Single protein	D-3-phosphoglycerate dehydrogenase	Homo sapiens	Ratio	=	0.509	n.a.	PMID[28256837]
NPT28631	Single protein	Alpha enolase	Homo sapiens	Ratio	=	0.811	n.a.	PMID[28256837]
NPT30107	Single protein	Amyloid-beta A4 protein	Homo sapiens	Ratio	=	0.744	n.a.	PMID[28256837]
NPT29366	Single protein	Elongation factor 2	Homo sapiens	Ratio	=	0.688	n.a.	PMID[28256837]
NPT29877	Single protein	Stress-70 protein, mitochondrial	Homo sapiens	Ratio	=	0.751	n.a.	PMID[28256837]
NPT30141	Single protein	Vimentin	Homo sapiens	Ratio	=	0.817	n.a.	PMID[28256837]
NPT29366	Single protein	Elongation factor 2	Homo sapiens	Ratio	=	0.795	n.a.	PMID[28256837]
NPT28822	Single protein	Tubulin alpha-1B chain	Homo sapiens	Ratio	=	0.523	n.a.	PMID[28256837]
NPT29644	Single protein	Putative annexin A2-like protein	Homo sapiens	Ratio	=	0.988	n.a.	PMID[28256837]
NPT26205	Single protein	Eukaryotic initiation factor 4A-II	Homo sapiens	Ratio	=	0.404	n.a.	PMID[28256837]
NPT6402	Individual protein	Tubulin beta-5 chain	Homo sapiens	Ratio	=	0.52	n.a.	PMID[28256837]
NPT28898	Single protein	Alkyldihydroxyacetonephosphate synthase, peroxisomal	Homo sapiens	Ratio	=	0.955	n.a.	PMID[28256837]
NPT29764	Single protein	60S acidic ribosomal protein P2	Homo sapiens	Ratio	=	0.329	n.a.	PMID[28256837]
NPT28972	Single protein	40S ribosomal protein S27	Homo sapiens	Ratio	=	0.418	n.a.	PMID[28256837]
NPT30015	Single protein	Phosphoglycerate kinase 1	Homo sapiens	Ratio	=	0.665	n.a.	PMID[28256837]
NPT29391	Single protein	Elongation factor 1-gamma	Homo sapiens	Ratio	=	0.536	n.a.	PMID[28256837]
NPT644	Individual protein	L-lactate dehydrogenase A chain	Homo sapiens	Ratio	=	0.48	n.a.	PMID[28256837]
NPT26522	Single protein	Ras-related protein Rab-7a	Homo sapiens	Ratio	=	0.568	n.a.	PMID[28256837]
NPT28724	Single protein	Putative tubulin-like protein alpha-4B	Homo sapiens	Ratio	=	0.423	n.a.	PMID[28256837]
NPT5887	Individual protein	Cyclophilin A	Homo sapiens	Ratio	=	1.205	n.a.	PMID[28256837]
NPT30051	Single protein	Actin, cytoplasmic 1	Homo sapiens	Ratio	=	0.436	n.a.	PMID[28256837]
NPT24326	Single protein	GTP-binding nuclear protein Ran	Homo sapiens	Ratio	=	1.535	n.a.	PMID[28256837]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	Ratio	=	0.899	n.a.	PMID[28256837]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell line	HeLa	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[28256837]
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	0.509	n.a.	PMID[28256837]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	n.a.	n.a.	%	PMID[28256837]
NPT28729	Protein family	Trypsin	Homo sapiens	Ratio	=	1.0	n.a.	PMID[28256837]

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
Homo sapiens	n.a.	Drug uptake	=	4.0	%	PMID[28256837]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

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 NPC611191 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	19445
0.1-0.2	25510
0.2-0.3	3969
0.3-0.4	726
0.4-0.5	146
0.5-0.6	40
0.6-0.7	13
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	Natural Product ID
0.7387	Intermediate Similarity	NPC252289
0.7387	Intermediate Similarity	NPC305793
0.7094	Intermediate Similarity	NPC11577
0.7094	Intermediate Similarity	NPC141600
0.7034	Intermediate Similarity	NPC476775
0.6759	Remote Similarity	NPC603832
0.6579	Remote Similarity	NPC1314
0.6579	Remote Similarity	NPC273878
0.6371	Remote Similarity	NPC476778
0.6339	Remote Similarity	NPC477191
0.632	Remote Similarity	NPC476776
0.63	Remote Similarity	NPC224121
0.6261	Remote Similarity	NPC472267
0.6261	Remote Similarity	NPC115656
0.6134	Remote Similarity	NPC269484
0.6134	Remote Similarity	NPC97918
0.6066	Remote Similarity	NPC476774
0.6	Remote Similarity	NPC477192
0.5932	Remote Similarity	NPC609119
0.5862	Remote Similarity	NPC477193
0.5798	Remote Similarity	NPC252657
0.5798	Remote Similarity	NPC88311
0.5772	Remote Similarity	NPC82380
0.5772	Remote Similarity	NPC478597
0.5772	Remote Similarity	NPC244296
0.5763	Remote Similarity	NPC477195
0.5714	Remote Similarity	NPC107536
0.5714	Remote Similarity	NPC280029
0.5714	Remote Similarity	NPC9470
0.5714	Remote Similarity	NPC477196
0.568	Remote Similarity	NPC478596
0.5676	Remote Similarity	NPC473884
0.5615	Remote Similarity	NPC279915
0.5556	Remote Similarity	NPC476780
0.5546	Remote Similarity	NPC477194
0.5514	Remote Similarity	NPC480937
0.5487	Remote Similarity	NPC475171
0.5478	Remote Similarity	NPC11551
0.5455	Remote Similarity	NPC283343
0.54	Remote Similarity	NPC258547
0.536	Remote Similarity	NPC602995
0.5354	Remote Similarity	NPC470518
0.5328	Remote Similarity	NPC25998
0.531	Remote Similarity	NPC482748
0.5268	Remote Similarity	NPC603870
0.5159	Remote Similarity	NPC603137
0.5154	Remote Similarity	NPC271610
0.513	Remote Similarity	NPC157868
0.5124	Remote Similarity	NPC477079
0.5122	Remote Similarity	NPC605294
0.512	Remote Similarity	NPC478600
0.512	Remote Similarity	NPC478599
0.5115	Remote Similarity	NPC478153
0.5093	Remote Similarity	NPC286347
0.5091	Remote Similarity	NPC294112
0.5076	Remote Similarity	NPC476777
0.5043	Remote Similarity	NPC242840
0.5039	Remote Similarity	NPC329828

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611191 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6332
0.1-0.2	2770
0.2-0.3	44
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
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
		NPD

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