NPASS Compound

Natural Product: NPC488691

Natural Product ID	NPC488691
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DRXYKJWWVVXYMT-XQAHUOIYSA-M
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44593356
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000175] Glycerolipids [CHEMONTID:0000637] Glycosylglycerols [CHEMONTID:0003822] Glycosyldiradylglycerols [CHEMONTID:0003067] Glycosyldiacylglycerols [CHEMONTID:0002264] Sulfoquinovosyldiacylglycerols

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

Chemical Representations

RDKit 2D 228227 0 0 0 0 0 0 0 0999 V2000 3.6197 24.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 22.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 21.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 19.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6718 18.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 17.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 15.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 16.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 16.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 15.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 13.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 12.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 11.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 9.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 8.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 6.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 5.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 3.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 2.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 4.2535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 3.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 4.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 5.7307 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 -4.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0582 -5.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4677 -5.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8772 -6.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2868 -6.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6963 -7.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1059 -7.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5154 -8.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9249 -8.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3345 -9.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7440 -9.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1536 -10.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5631 -10.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -11.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 -12.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -14.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -15.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 -17.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 -18.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -19.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -21.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -22.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -24.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -25.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -1.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4584 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4226 -0.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 -3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 -4.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9975 -5.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 -7.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0235 -8.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5366 -10.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0496 -11.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5626 -12.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0757 -14.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5887 -15.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1017 -17.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6147 -18.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1278 -19.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6408 -21.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1538 -22.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5634 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 2.2101 23.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 24.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 25.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 23.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 22.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 20.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 21.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 20.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 19.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 19.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 18.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4331 -8.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 -9.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1270 -10.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9461 -9.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4591 -10.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 -11.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 -13.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9722 -12.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4852 -13.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6661 -14.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1791 -16.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9982 -15.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5113 -16.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6922 -17.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2052 -19.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0243 -18.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5373 -19.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7182 -20.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2313 -21.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0503 -20.8286 0.0000 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85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 35 25 1 0 1 92 1 0 1 93 1 0 1 94 1 0 2 95 1 0 2 96 1 0 3 97 1 0 3 98 1 0 4 99 1 0 4100 1 0 5101 1 0 5102 1 0 6103 1 0 7104 1 0 8105 1 0 8106 1 0 9107 1 0 10108 1 0 11109 1 0 11110 1 0 12111 1 0 12112 1 0 13113 1 0 13114 1 0 14115 1 0 14116 1 0 15117 1 0 15118 1 0 16119 1 0 16120 1 0 17121 1 0 17122 1 0 21123 1 0 21124 1 0 22125 1 6 23126 1 0 23127 1 0 25128 1 1 26129 1 1 27130 1 6 28131 1 1 29132 1 6 30133 1 0 30134 1 0 36135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 50156 1 0 50157 1 0 51158 1 0 51159 1 0 52160 1 0 52161 1 0 53162 1 0 53163 1 0 54164 1 0 54165 1 0 54166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 70191 1 0 70192 1 0 71193 1 0 71194 1 0 72195 1 0 72196 1 0 72197 1 0 76198 1 0 76199 1 0 77200 1 0 77201 1 0 78202 1 0 78203 1 0 79204 1 0 79205 1 0 80206 1 0 80207 1 0 81208 1 0 81209 1 0 82210 1 0 82211 1 0 83212 1 0 83213 1 0 84214 1 0 84215 1 0 85216 1 0 85217 1 0 86218 1 0 86219 1 0 87220 1 0 87221 1 0 88222 1 0 88223 1 0 89224 1 0 89225 1 0 90226 1 0 90227 1 0 90228 1 0 M CHG 2 34 -1 91 1 M END

Standard InCHIKey	DRXYKJWWVVXYMT-XQAHUOIYSA-M
Standard InCHI	InChI=1S/C75H138O14S.Na/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3;/h21,25,33-34,66-67,72-75,80H,5-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83);/q;+1/p-1/b25-21-,34-33-;/t66-,67-,72-,73+,74-,75+;/m1./s1
SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CS(=O)(=O)[O-])O1)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.[Na+]

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1293.97	Volume:	1421.634 ? Van der Waals volume.
Dense:	0.91	LogP:	14.139 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	5.737 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.746 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	70.0	Rigid Bonds:	14.0
TPSA:	201.09 ? Topological Polar Surface Area.	H-Bond Acceptor:	14.0
H-Bond Donor:	1.0	Rings:	1.0
Heavy Atoms:	15.0

MedChem Properties

QED Drug-Likeness Score:	0.02	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.62	Fsp³:	0.893
MCE-18:	33.127 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.797	Fluc inhibitor:	0.003 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.006 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.38	Promiscuous compounds:	0.382

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.417	MDCK Permeability:	-4.793
Pgp-inhibitor:	0.0	Pgp-substrate:	0.0
PAMPA:	0.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.625
20% Bioavailability (F20%):	0.997	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	1.0
Plasma Protein Binding (PPB):	105.524%	Volume Distribution (VD):	3.226
Fu:	0.036% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.239
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.388
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.991
CYP2C9-inhibitor:	0.701	CYP2C9-substrate:	0.012
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.001 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

3.57

Half-life (T1/2):

8.446

ADMET: Toxicity

hERG Blockers:	0.975	hERG Blockers (10um):	0.97
Human Hepatotoxicity (H-HT):	0.343	Drug-induced Liver Injury (DILI):	0.002
AMES Toxicity:	0.005	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.041	Skin Sensitization:	1.0
Carcinogencity:	0.002	Eye Corrosion:	0.988
Eye Irritation:	0.862	Respiratory Toxicity:	0.945
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.201
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.883
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.052
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.143
BCF:	-3.872 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	4.094 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	8.431 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	-3.595 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40589	Scytonema sp. (TAU strain SL-30-1-4)	Strain	Scytonemataceae	Bacteria	n.a.	n.a.	n.a.	PMID[9428159]
NPO40588	Oscillatoria raoi (TAU strain IL-76-1-2)	Strain	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9428159]

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
IC50	1
IC90	1
Inhibition	2
Activity	1

Activity Type	# Activity
Individual protein	4
Others	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1772	Individual protein	Gag-Pol polyprotein	Human immunodeficiency virus type 1 group M subtype B (isolate BH10)(HIV-1)	Inhibition	=	100.0	%	PMID[9428159]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	2950.0	nM	PMID[9677270]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC90	=	14000.0	nM	PMID[9677270]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	>	95.0	%	PMID[9677270]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	Activity	=	100.0	%	PMID[9677270]

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 NPC488691 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	20087
0.1-0.2	27859
0.2-0.3	1775
0.3-0.4	99
0.4-0.5	26
0.5-0.6	9
0.6-0.7	2
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
0.6757	Remote Similarity	NPC488692
0.6351	Remote Similarity	NPC488694
0.5714	Remote Similarity	NPC54925
0.5541	Remote Similarity	NPC488693
0.5526	Remote Similarity	NPC21693
0.52	Remote Similarity	NPC489083
0.5132	Remote Similarity	NPC488689
0.5128	Remote Similarity	NPC236649
0.506	Remote Similarity	NPC470313
0.506	Remote Similarity	NPC473500
0.506	Remote Similarity	NPC611497

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488691 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6518
0.1-0.2	2517
0.2-0.3	103
0.3-0.4	11
0.4-0.5	1
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