NPASS Compound

Natural Product: NPC109699

Natural Product ID	NPC109699
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RQFVSMCFDFGRDX-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	39519
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004707] Organic nitrogen compounds [CHEMONTID:0000278] Organonitrogen compounds [CHEMONTID:0002449] Amines [CHEMONTID:0002451] Secondary amines [CHEMONTID:0002228] Dialkylamines

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 82 77 0 0 0 0 0 0 0 0999 V2000 2.8423 -0.9430 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -0.8800 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -0.8954 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -0.8641 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 0.4199 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 0.3549 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -0.0520 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 0.8268 -1.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 0.1769 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 1.4761 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 0.1000 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 1.2264 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.7134 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -0.3404 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -0.9892 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -0.1005 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -0.8988 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 -0.0078 0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 0.6517 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -0.3934 -0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -0.5076 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -0.2116 0.4836 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -0.5491 1.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -1.2186 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 1.3724 0.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.0136 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -0.0294 0.2380 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -0.6581 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 1.4125 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 0.4027 -0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 0.0574 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -0.0502 0.2629 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -0.4663 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 1.4830 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -1.1677 -0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -1.8962 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -0.9936 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.8604 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.1199 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 -1.8006 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 0.0322 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -1.6046 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 1.1337 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 0.8351 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 1.3464 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -0.3865 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.1711 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 -1.0605 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 0.9197 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 1.7738 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 0.0133 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 0.1714 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 1.9872 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 2.0603 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -0.6527 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -0.3371 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 1.5643 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 2.1009 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 1.5875 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 0.4565 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.0134 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -1.8446 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -1.4348 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 0.8467 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 0.0625 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -1.1601 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 -1.8039 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 0.6946 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -0.5535 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 1.4976 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 0.9817 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -0.9097 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -1.0439 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 0.3075 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.8599 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 1.6670 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -1.6716 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 1.7328 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 -0.1754 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.8088 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 2.0006 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -1.0479 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 11 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 12 58 1 0 13 59 1 0 13 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 24 75 1 0 25 76 1 0 26 77 1 0 29 78 1 0 30 79 1 0 31 80 1 0 34 81 1 0 35 82 1 0 M END

Standard InCHIKey	RQFVSMCFDFGRDX-UHFFFAOYSA-N
Standard InCHI	InChI=1S/2C7H19N3.3H3O4P/c28-4-1-2-6-10-7-3-5-9;31-5(2,3)4/h210H,1-9H2;3(H3,1,2,3,4)
SMILES	C(CCNCCCN)CN.C(CCNCCCN)CN.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

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
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	WrocÃ…â€šaw, Poland	2004Ã¢â‚¬â€œ2005	DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jplph.2011.12.019]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0021-9258(18)90865-3]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)98060-9]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf950732o]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1024390522259]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1042/bst0160071]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/jxb/erx356]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	1996-Sep	PMID[10352947]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10775096]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11559179]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	Himeji City, Japan	n.a.	PMID[15053555]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15877880]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[1622242]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16659156]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16668466]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17764147]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18001808]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	Northeastern Regional Plant Introduction Station at Geneva	1966, 1967, and 1968 crop seasons	PMID[18460139]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20954721]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20963508]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23479199]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	Tekirdag, Turkey		PMID[24499198]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25053043]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25070365]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[25369450]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2831703]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36500609]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37980871]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6705789]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27009	Crotalaria retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Hay	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Hull Husk	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Hypocotyl	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Testa	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27009	Crotalaria retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27009	Crotalaria retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27009	Crotalaria retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27009	Crotalaria retusa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

NP Quantity Composition/Concentration

Organism ID	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

Molecular-level activity

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

In vitro activity

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

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

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 NPC109699 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	46131
0.1-0.2	3582
0.2-0.3	123
0.3-0.4	12
0.4-0.5	2
0.5-0.6	4
0.6-0.7	1
0.7-0.8	1
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
0.7727	Intermediate Similarity	NPC193536
0.7391	Intermediate Similarity	NPC608004
0.7273	Intermediate Similarity	NPC95589
0.6364	Remote Similarity	NPC152949
0.5909	Remote Similarity	NPC27675
0.5769	Remote Similarity	NPC74599
0.5769	Remote Similarity	NPC320889
0.5588	Remote Similarity	NPC319114

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC109699 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7396
0.1-0.2	1682
0.2-0.3	57
0.3-0.4	12
0.4-0.5	2
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
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
0.7273	Intermediate Similarity	NPD401	Phase 0

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