NPASS Compound

Natural Product: NPC33724

Natural Product ID	NPC33724
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DRLUTLAAIGZFCO-NSGUDPGQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2375778
PubChem CID	71714461
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000238] Tannins [CHEMONTID:0001710] Hydrolyzable tannins

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

Chemical Representations

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0 0 0 18.4088 -0.6774 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2602 2.4677 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 -7.0266 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6822 -6.7369 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9398 -9.5015 3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 -11.3150 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 -9.9626 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -4.9502 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -5.2545 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -3.8199 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -3.3537 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -6.3556 -3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -7.5270 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -8.9965 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -7.2691 4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 5.8025 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 8.9104 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 10.3168 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6557 2.3847 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9515 0.9035 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7972 -0.5843 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 5 8 1 0 4 9 1 0 2 10 1 0 10 11 2 0 10 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 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 30 33 1 0 29 34 1 0 27 35 1 0 35 36 2 0 35 37 1 0 24 38 1 0 23 39 1 0 22 40 1 0 15 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 58 61 1 0 56 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 74 75 2 0 75 76 1 0 76 77 2 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 83 2 0 83 84 1 0 84 85 2 0 85 86 1 0 84 87 1 0 83 88 1 0 81 89 1 0 89 90 2 0 89 91 1 0 78 92 1 0 77 93 1 0 76 94 1 0 69 95 1 0 67 96 1 0 96 97 1 0 97 98 2 0 97 99 1 0 99100 2 0 100101 1 0 101102 2 0 102103 1 0 103104 2 0 103105 1 0 102106 1 0 101107 1 0 66108 1 0 108109 1 0 109110 2 0 109111 1 0 111112 2 0 112113 1 0 113114 2 0 114115 1 0 115116 2 0 116117 1 0 117118 1 0 118119 1 0 119120 2 0 120121 1 0 121122 2 0 122123 1 0 123124 1 0 122125 1 0 120126 1 0 126127 2 0 126128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 2 0 136138 1 0 138139 2 0 139140 1 0 140141 2 0 141142 1 0 142143 2 0 143144 1 0 144145 2 0 145146 1 0 146147 2 0 147148 1 0 148149 2 0 149150 1 0 148151 1 0 147152 1 0 145153 1 0 153154 2 0 153155 1 0 142156 1 0 141157 1 0 140158 1 0 133159 1 0 131160 1 0 160161 1 0 161162 2 0 161163 1 0 163164 2 0 164165 1 0 165166 2 0 166167 1 0 167168 2 0 167169 1 0 166170 1 0 165171 1 0 130172 1 0 172173 1 0 173174 2 0 173175 1 0 175176 2 0 176177 1 0 177178 2 0 178179 1 0 179180 2 0 180181 1 0 181182 1 0 182183 2 0 183184 1 0 184185 2 0 185186 1 0 186187 2 0 187188 1 0 185189 1 0 189190 2 0 189191 1 0 183192 1 0 179193 1 0 178194 1 0 177195 1 0 115196 1 0 114197 1 0 113198 1 0 51199 1 0 50200 1 0 49201 1 0 6 1 1 0 43 13 1 0 52 47 1 0 59 54 2 0 95 65 1 0 104 99 1 0 116111 1 0 123118 2 0 159129 1 0 168163 1 0 180175 1 0 187182 1 0 37 14 1 0 191 42 1 0 25 20 1 0 31 26 1 0 91 68 1 0 155132 1 0 79 74 1 0 85 80 1 0 143138 1 0 149144 1 0 1202 1 0 3203 1 0 7204 1 0 8205 1 0 9206 1 0 13207 1 1 14208 1 6 15209 1 1 16210 1 0 16211 1 0 21212 1 0 28213 1 0 32214 1 0 33215 1 0 34216 1 0 38217 1 0 39218 1 0 40219 1 0 42220 1 1 43221 1 6 48222 1 0 55223 1 0 57224 1 0 60225 1 0 61226 1 0 65227 1 1 66228 1 6 67229 1 6 68230 1 6 69231 1 1 70232 1 0 70233 1 0 75234 1 0 82235 1 0 86236 1 0 87237 1 0 88238 1 0 92239 1 0 93240 1 0 94241 1 0 100242 1 0 104243 1 0 105244 1 0 106245 1 0 107246 1 0 112247 1 0 119248 1 0 121249 1 0 124250 1 0 125251 1 0 129252 1 1 130253 1 6 131254 1 1 132255 1 6 133256 1 1 134257 1 0 134258 1 0 139259 1 0 146260 1 0 150261 1 0 151262 1 0 152263 1 0 156264 1 0 157265 1 0 158266 1 0 164267 1 0 168268 1 0 169269 1 0 170270 1 0 171271 1 0 176272 1 0 184273 1 0 186274 1 0 188275 1 0 192276 1 0 193277 1 0 194278 1 0 195279 1 0 196280 1 0 197281 1 0 198282 1 0 199283 1 0 200284 1 0 201285 1 0 M END

Standard InCHIKey	DRLUTLAAIGZFCO-NSGUDPGQSA-N
Standard InCHI	InChI=1S/C123H84O78/c124-40-1-25(2-41(125)70(40)143)106(166)193-100-97-61(22-181-112(172)31-13-48(132)75(148)84(157)64(31)67-34(115(175)190-97)16-51(135)78(151)87(67)160)186-121-103(100)196-118(178)37-19-54(138)81(154)90(163)93(37)184-59-11-29(7-46(130)73(59)146)110(170)200-122-104(101(194-107(167)26-3-42(126)71(144)43(127)4-26)98-62(187-122)23-182-113(173)32-14-49(133)76(149)85(158)65(32)68-35(116(176)191-98)17-52(136)79(152)88(68)161)197-119(179)38-20-55(139)82(155)91(164)94(38)185-60-12-30(8-47(131)74(60)147)111(171)201-123-105(198-120(180)39-21-56(140)83(156)92(165)95(39)189-96-57(141)9-28(10-58(96)142)109(169)199-121)102(195-108(168)27-5-44(128)72(145)45(129)6-27)99-63(188-123)24-183-114(174)33-15-50(134)77(150)86(159)66(33)69-36(117(177)192-99)18-53(137)80(153)89(69)162/h1-21,61-63,97-105,121-165H,22-24H2/t61-,62-,63-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1
SMILES	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@@H]2[C@@H]1OC(=O)c1cc(c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1c(cc(cc1O)C(=O)O2)O)O)O)O)O)O)O)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
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20405847]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23675651]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[26938659]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20417	Tamarix nilotica	Species	Tamaricaceae	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
CC50	4

Activity Type	# Activity
Cell line	4

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
NPT116	Cell line	HL-60	Homo sapiens	CC50	=	30500.0	nM	PMID[1294697]
NPT2394	Cell line	HSC-4	Homo sapiens	CC50	=	42900.0	nM	PMID[23350733]
NPT2385	Cell line	HSC-3	Homo sapiens	CC50	=	34200.0	nM	PMID[24941130]
NPT924	Cell line	HSC-2	Homo sapiens	CC50	=	22300.0	nM	PMID[25046128]

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 NPC33724 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	29370
0.1-0.2	20117
0.2-0.3	250
0.3-0.4	52
0.4-0.5	26
0.5-0.6	8
0.6-0.7	7
0.7-0.8	0
0.8-0.85	6
0.85-0.9	9
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC194439
0.9512	High Similarity	NPC488884
0.8987	High Similarity	NPC223534
0.8974	High Similarity	NPC112211
0.8974	High Similarity	NPC254925
0.878	High Similarity	NPC187632
0.878	High Similarity	NPC240200
0.878	High Similarity	NPC488885
0.8608	High Similarity	NPC40078
0.8571	High Similarity	NPC31208
0.8571	High Similarity	NPC160543
0.8193	Intermediate Similarity	NPC290289
0.809	Intermediate Similarity	NPC488887
0.809	Intermediate Similarity	NPC488886
0.8072	Intermediate Similarity	NPC483712
0.8072	Intermediate Similarity	NPC158214
0.8072	Intermediate Similarity	NPC214202
0.7857	Intermediate Similarity	NPC97924
0.7742	Intermediate Similarity	NPC469652
0.7742	Intermediate Similarity	NPC486025
0.7742	Intermediate Similarity	NPC486024
0.7579	Intermediate Similarity	NPC93065
0.7579	Intermediate Similarity	NPC220876
0.7113	Intermediate Similarity	NPC260521
0.703	Intermediate Similarity	NPC174140
0.7021	Intermediate Similarity	NPC471091
0.6875	Remote Similarity	NPC469649
0.6795	Remote Similarity	NPC43918
0.6795	Remote Similarity	NPC261411
0.6795	Remote Similarity	NPC190204
0.6709	Remote Similarity	NPC469651
0.6667	Remote Similarity	NPC47521
0.6289	Remote Similarity	NPC116108
0.5579	Remote Similarity	NPC269625
0.5443	Remote Similarity	NPC114791
0.5443	Remote Similarity	NPC104222
0.5443	Remote Similarity	NPC210501
0.5443	Remote Similarity	NPC318826
0.5443	Remote Similarity	NPC141331
0.5341	Remote Similarity	NPC149300
0.5217	Remote Similarity	NPC8940

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC33724 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6846
0.1-0.2	2299
0.2-0.3	5
0.3-0.4	0
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