NPASS Compound

Natural Product: NPC1712

Natural Product ID	NPC1712
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PFLDHZMNADJRRZ-GFAWZACZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101781232
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0003531] Flavonoid-3-O-glycosides

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 94 99 0 0 0 0 0 0 0 0999 V2000 7.0608 -5.1359 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -3.7876 -0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3652 -3.3613 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5664 -1.9000 -0.4574 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3452 -1.0787 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1726 -1.6378 -0.9416 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0131 -1.5976 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -0.7399 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 -0.6657 0.0135 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2153 -2.0581 0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8222 -2.0243 0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -0.9264 -0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7680 0.4036 0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9743 0.2405 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 1.4255 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 2.4446 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 3.1150 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 2.6617 -2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 4.2031 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 4.8521 -3.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 5.9522 -4.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 6.4043 -3.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 5.7567 -2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 4.6507 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 4.0482 -0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 2.9635 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 2.4082 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 2.7277 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 2.3220 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 1.5785 3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 1.2555 3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.6730 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 0.5035 4.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 1.1725 4.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 7.5239 -4.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 4.3622 -4.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 -0.9278 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -1.2150 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -1.4633 -2.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -1.2413 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 -1.0071 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 -1.0216 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5358 -1.2694 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9113 -1.2861 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4529 -1.0546 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6304 -0.8052 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 -0.7883 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1814 -0.5692 3.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4359 -0.3075 4.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8406 -1.0649 1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -3.2191 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -2.8492 0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -2.9032 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5807 0.2198 -0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8306 -1.7552 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 -3.5777 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 -5.7547 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 -5.6608 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 -4.9258 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 -3.9172 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1037 -3.9523 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4294 -1.5069 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 -1.0488 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -0.9788 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 0.2641 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -1.2121 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -0.2990 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -2.4273 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -1.8482 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -1.2005 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 0.4071 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 6.4584 -4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 6.0873 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 3.3141 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 2.5760 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 1.4048 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 0.8298 4.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 1.5871 5.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 8.4031 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 3.5960 -4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -1.4678 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -0.7807 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 -1.4605 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5796 -1.4759 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -0.5989 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9784 -0.6838 5.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 -0.8345 4.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 0.7973 4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3428 -1.9277 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -3.3097 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -3.7929 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 0.2342 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -1.9996 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6436 -4.5244 1.4458 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 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 1 0 22 35 1 0 20 36 1 0 12 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 45 50 1 0 11 51 1 0 10 52 1 0 6 53 1 0 5 54 1 0 4 55 1 0 3 56 1 0 53 2 1 0 14 9 1 0 26 16 2 0 32 27 1 0 47 42 1 0 24 19 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 1 3 61 1 6 4 62 1 1 5 63 1 1 6 64 1 6 8 65 1 0 8 66 1 0 9 67 1 1 10 68 1 6 11 69 1 1 12 70 1 6 13 71 1 1 21 72 1 0 23 73 1 0 28 74 1 0 29 75 1 0 32 76 1 0 33 77 1 0 34 78 1 0 35 79 1 0 36 80 1 0 40 81 1 0 41 82 1 0 43 83 1 0 44 84 1 0 47 85 1 0 49 86 1 0 49 87 1 0 49 88 1 0 50 89 1 0 51 90 1 0 52 91 1 0 54 92 1 0 55 93 1 0 56 94 1 0 M END

Standard InCHIKey	PFLDHZMNADJRRZ-GFAWZACZSA-N
Standard InCHI	InChI=1S/C37H38O19/c1-14-27(44)30(47)32(49)36(52-14)51-13-24-28(45)31(48)35(55-25(43)8-4-15-3-6-19(40)22(9-15)50-2)37(54-24)56-34-29(46)26-21(42)11-17(38)12-23(26)53-33(34)16-5-7-18(39)20(41)10-16/h3-12,14,24,27-28,30-32,35-42,44-45,47-49H,13H2,1-2H3/b8-4+/t14-,24+,27-,28+,30+,31-,32+,35+,36+,37-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)O)O)O1)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
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	bud covers	n.a.	n.a.	PMID[11975520]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[12662107]
NPO5870	Xenia florida	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[16643051]
NPO12386	Russula japonica	Species	Russulaceae	Eukaryota	fruiting body	n.a.	n.a.	PMID[16989517]
NPO20045	Burkholderia cepacia	Species	Burkholderiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3839140]
NPO20045	Burkholderia cepacia	Species	Burkholderiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[7684040]
NPO5870	Xenia florida	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[9868153]
NPO10892	Xanthorrhoea resinosa	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20045	Burkholderia cepacia	Species	Burkholderiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5380	Eucalyptus australiana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10594	Centaurea solstitialis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14379	Onobrychis viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12386	Russula japonica	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5870	Xenia florida	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14274	Rhododendron mucronatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7731	Lactuca serriola	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14075	Streptomyces viridogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12726	Piptostigma fugax	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO14274	Rhododendron mucronatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2469	Erythrophleum couminga	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14379	Onobrychis viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7731	Lactuca serriola	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7731	Lactuca serriola	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14274	Rhododendron mucronatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2469	Erythrophleum couminga	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14379	Onobrychis viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14274	Rhododendron mucronatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2469	Erythrophleum couminga	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8171	Artocarpus altilis	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO875	Cryptocarya oblata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12386	Russula japonica	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2469	Erythrophleum couminga	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7608	Phelline lucida	Species	Phellinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7731	Lactuca serriola	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13192	Chara ceratophylla	Species	Characeae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16013	Inga velutina	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12726	Piptostigma fugax	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12035	Rhododendron ungerni	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14274	Rhododendron mucronatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20585	Urochloa decumbens	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16306	Curcuma caesia	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13683	Cosmos diversifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9342	Solenopsis punctaticeps	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO206	Ormosia nobilis	Species	Limoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1398	Trichodesma incanum	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11046	Ocimum pilosum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5870	Xenia florida	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10892	Xanthorrhoea resinosa	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10594	Centaurea solstitialis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5380	Eucalyptus australiana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20045	Burkholderia cepacia	Species	Burkholderiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12207	Lagochilus leiacanthus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14075	Streptomyces viridogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO14379	Onobrychis viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10928	Xenia obscuronata	Species	Xeniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3059	Erythrina pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2046	Cathormion altissimum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12557	Strychnos tricalysioides	Species	Loganiaceae	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 NPC1712 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	15741
0.1-0.2	29547
0.2-0.3	3638
0.3-0.4	536
0.4-0.5	198
0.5-0.6	119
0.6-0.7	53
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8932	High Similarity	NPC162394
0.8348	Intermediate Similarity	NPC487501
0.7843	Intermediate Similarity	NPC89127
0.7647	Intermediate Similarity	NPC487500
0.757	Intermediate Similarity	NPC173837
0.7542	Intermediate Similarity	NPC249560
0.75	Intermediate Similarity	NPC473554
0.7478	Intermediate Similarity	NPC21359
0.7478	Intermediate Similarity	NPC460984
0.7476	Intermediate Similarity	NPC122467
0.7458	Intermediate Similarity	NPC487502
0.7227	Intermediate Similarity	NPC72554
0.7222	Intermediate Similarity	NPC89052
0.7203	Intermediate Similarity	NPC275977
0.713	Intermediate Similarity	NPC241781
0.6992	Remote Similarity	NPC97817
0.6957	Remote Similarity	NPC156785
0.6949	Remote Similarity	NPC25946
0.6942	Remote Similarity	NPC30011
0.6887	Remote Similarity	NPC12013
0.6887	Remote Similarity	NPC11432
0.6887	Remote Similarity	NPC477613
0.6881	Remote Similarity	NPC218161
0.6875	Remote Similarity	NPC303694
0.687	Remote Similarity	NPC470713
0.6636	Remote Similarity	NPC221342
0.6636	Remote Similarity	NPC476470
0.6604	Remote Similarity	NPC203259
0.6604	Remote Similarity	NPC33054
0.6604	Remote Similarity	NPC176740
0.6604	Remote Similarity	NPC471725
0.6604	Remote Similarity	NPC134532
0.6604	Remote Similarity	NPC602582
0.6577	Remote Similarity	NPC602448
0.6557	Remote Similarity	NPC487499
0.6514	Remote Similarity	NPC473327
0.6504	Remote Similarity	NPC231787
0.6396	Remote Similarity	NPC476472
0.6396	Remote Similarity	NPC294815
0.6396	Remote Similarity	NPC16194
0.6381	Remote Similarity	NPC95866
0.6333	Remote Similarity	NPC480444
0.6325	Remote Similarity	NPC470718
0.6288	Remote Similarity	NPC33083
0.6283	Remote Similarity	NPC223426
0.625	Remote Similarity	NPC474522
0.623	Remote Similarity	NPC192539
0.6228	Remote Similarity	NPC483765
0.6228	Remote Similarity	NPC81042
0.6147	Remote Similarity	NPC155877
0.6055	Remote Similarity	NPC173582
0.6055	Remote Similarity	NPC265885
0.6055	Remote Similarity	NPC181465
0.6055	Remote Similarity	NPC215710
0.6055	Remote Similarity	NPC473438
0.6055	Remote Similarity	NPC253788
0.605	Remote Similarity	NPC139571
0.6018	Remote Similarity	NPC221288
0.6018	Remote Similarity	NPC142142
0.6018	Remote Similarity	NPC194836
0.6018	Remote Similarity	NPC91493
0.6018	Remote Similarity	NPC605081
0.6017	Remote Similarity	NPC470712
0.6017	Remote Similarity	NPC217520
0.6	Remote Similarity	NPC483767
0.6	Remote Similarity	NPC483769
0.6	Remote Similarity	NPC483768
0.6	Remote Similarity	NPC483766
0.5984	Remote Similarity	NPC470719
0.5984	Remote Similarity	NPC488740
0.5984	Remote Similarity	NPC488736
0.5984	Remote Similarity	NPC488733
0.5984	Remote Similarity	NPC470717
0.5965	Remote Similarity	NPC220173
0.595	Remote Similarity	NPC474093
0.595	Remote Similarity	NPC104910
0.5935	Remote Similarity	NPC470720
0.5913	Remote Similarity	NPC292929
0.5909	Remote Similarity	NPC39834
0.5902	Remote Similarity	NPC480445
0.5893	Remote Similarity	NPC126784
0.5893	Remote Similarity	NPC241423
0.5887	Remote Similarity	NPC488737
0.5856	Remote Similarity	NPC156869
0.5833	Remote Similarity	NPC476215
0.5827	Remote Similarity	NPC480470
0.5826	Remote Similarity	NPC85751
0.5826	Remote Similarity	NPC19240
0.582	Remote Similarity	NPC295625
0.5812	Remote Similarity	NPC214621
0.5812	Remote Similarity	NPC34267
0.5798	Remote Similarity	NPC477895
0.5766	Remote Similarity	NPC67326
0.575	Remote Similarity	NPC480441
0.5739	Remote Similarity	NPC97119
0.5714	Remote Similarity	NPC470416
0.5669	Remote Similarity	NPC480442
0.5669	Remote Similarity	NPC480472
0.5664	Remote Similarity	NPC255157
0.5664	Remote Similarity	NPC35167
0.5664	Remote Similarity	NPC259896
0.5641	Remote Similarity	NPC260504
0.5641	Remote Similarity	NPC89809
0.5636	Remote Similarity	NPC254855
0.5636	Remote Similarity	NPC116864
0.5636	Remote Similarity	NPC244776
0.5636	Remote Similarity	NPC94610
0.5625	Remote Similarity	NPC163242
0.5625	Remote Similarity	NPC272068
0.5619	Remote Similarity	NPC127546
0.5619	Remote Similarity	NPC57625
0.5619	Remote Similarity	NPC173637
0.5619	Remote Similarity	NPC317489
0.5619	Remote Similarity	NPC223424
0.5619	Remote Similarity	NPC600591
0.5607	Remote Similarity	NPC216496
0.5603	Remote Similarity	NPC101399
0.5603	Remote Similarity	NPC217822
0.5603	Remote Similarity	NPC11847
0.5603	Remote Similarity	NPC198938
0.5565	Remote Similarity	NPC488734
0.5565	Remote Similarity	NPC470443
0.5565	Remote Similarity	NPC488735
0.5565	Remote Similarity	NPC488739
0.5565	Remote Similarity	NPC488732
0.5565	Remote Similarity	NPC488738
0.5556	Remote Similarity	NPC219904
0.5556	Remote Similarity	NPC488078
0.5537	Remote Similarity	NPC292019
0.5537	Remote Similarity	NPC202908
0.5517	Remote Similarity	NPC104883
0.5517	Remote Similarity	NPC488679
0.5507	Remote Similarity	NPC482521
0.5478	Remote Similarity	NPC153755
0.5455	Remote Similarity	NPC223747
0.5439	Remote Similarity	NPC605592
0.5424	Remote Similarity	NPC471669
0.5413	Remote Similarity	NPC175107
0.5391	Remote Similarity	NPC473571
0.5391	Remote Similarity	NPC110941
0.5378	Remote Similarity	NPC470445
0.5372	Remote Similarity	NPC203145
0.5366	Remote Similarity	NPC25523
0.5339	Remote Similarity	NPC603079
0.5289	Remote Similarity	NPC478277
0.5289	Remote Similarity	NPC96605
0.5289	Remote Similarity	NPC280642
0.5289	Remote Similarity	NPC478276
0.5289	Remote Similarity	NPC478275
0.5289	Remote Similarity	NPC92815
0.5271	Remote Similarity	NPC209550
0.5263	Remote Similarity	NPC471079
0.5254	Remote Similarity	NPC37668
0.5242	Remote Similarity	NPC164704
0.5231	Remote Similarity	NPC480443
0.5225	Remote Similarity	NPC224530
0.5214	Remote Similarity	NPC253521
0.5214	Remote Similarity	NPC470125
0.5214	Remote Similarity	NPC488073
0.5214	Remote Similarity	NPC488074
0.5214	Remote Similarity	NPC113836
0.5207	Remote Similarity	NPC470446
0.518	Remote Similarity	NPC475179
0.5177	Remote Similarity	NPC482520
0.5177	Remote Similarity	NPC482519
0.5172	Remote Similarity	NPC65563
0.5172	Remote Similarity	NPC470949
0.5172	Remote Similarity	NPC304741
0.5161	Remote Similarity	NPC219043
0.5133	Remote Similarity	NPC170052
0.5133	Remote Similarity	NPC135846
0.513	Remote Similarity	NPC258044
0.513	Remote Similarity	NPC217387
0.513	Remote Similarity	NPC187379
0.5128	Remote Similarity	NPC144097
0.5124	Remote Similarity	NPC36138
0.512	Remote Similarity	NPC470715
0.5093	Remote Similarity	NPC111929
0.5093	Remote Similarity	NPC320283
0.5093	Remote Similarity	NPC41121
0.5085	Remote Similarity	NPC154741
0.5083	Remote Similarity	NPC205824
0.5081	Remote Similarity	NPC189564
0.5042	Remote Similarity	NPC483414
0.5042	Remote Similarity	NPC477628
0.5041	Remote Similarity	NPC473073
0.504	Remote Similarity	NPC48984

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC1712 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4528
0.1-0.2	4559
0.2-0.3	52
0.3-0.4	6
0.4-0.5	3
0.5-0.6	1
0.6-0.7	1
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
0.6604	Remote Similarity	NPD6797	Phase 2
0.5167	Remote Similarity	NPD7251	Phase 2

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