NPASS Compound

Natural Product: NPC505540

Natural Product ID	NPC505540
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol
IUPAC Name	3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001535] Polyprenols

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 185184 0 0 0 0 0 0 0 0999 V2000 23.0840 1.4448 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6498 1.5462 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2566 1.7792 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7399 1.4243 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2896 1.5375 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5686 0.2149 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1215 0.4065 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7961 0.8022 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2061 0.1979 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7636 0.3929 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0463 1.2783 2.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6640 1.5825 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5823 2.3944 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5292 1.2251 2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2687 1.6637 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6974 0.4839 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0868 -0.5974 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8153 -0.2099 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4154 -1.8274 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5534 -2.5037 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4411 -3.3311 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2232 -2.6964 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2906 -1.6522 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 -2.8656 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 -3.7406 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -2.9599 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 -1.7964 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 -0.6575 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -1.7500 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -0.6429 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 0.3793 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 -0.0232 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -0.9598 -3.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.4192 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 0.0373 -3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -0.6499 -2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -1.9194 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -3.0591 -2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.1442 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -1.1705 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -1.5711 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -1.7079 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -2.8398 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -1.0152 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 0.0066 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 -0.3574 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 -0.6387 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6683 -1.8310 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -0.0027 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6077 1.1401 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0435 0.7200 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8637 1.6443 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1120 3.0235 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3828 1.2862 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2077 0.0105 2.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2854 -0.9765 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6377 -0.6181 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9186 -0.2029 4.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6468 -0.6631 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5425 -1.0399 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4467 -0.3719 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3985 1.0987 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1370 1.7882 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5034 1.8028 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6369 3.2659 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5691 3.6284 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9103 3.0059 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6560 3.4150 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3462 2.1409 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6473 1.4656 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4358 0.0817 -1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2909 1.8240 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4489 0.4134 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7047 2.0427 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9379 2.8210 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1524 1.6113 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5116 1.0370 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0549 1.2475 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8467 2.3476 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2126 1.7608 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6550 -0.0211 2.6567 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 -16.0046 -0.0158 4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3795 0.7094 4.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6356 -0.4054 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5031 -0.7645 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6270 -2.1420 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5052 -0.6547 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3681 -0.8308 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9817 2.7230 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2991 1.0615 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1725 2.0634 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4106 1.2420 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1605 3.6651 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6840 3.7913 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1229 3.2788 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6808 4.7246 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.7355 3.4779 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.4693 2.8271 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.3700 4.4742 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7092 1.9037 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.1908 1.7296 -0.7764 H 0 0 0 0 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1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 18 99 1 0 18100 1 0 18101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 23107 1 0 23108 1 0 23109 1 0 24110 1 0 25111 1 0 25112 1 0 26113 1 0 26114 1 0 28115 1 0 28116 1 0 28117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 33123 1 0 33124 1 0 33125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 38131 1 0 38132 1 0 38133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 43139 1 0 43140 1 0 43141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 48147 1 0 48148 1 0 48149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 53155 1 0 53156 1 0 53157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 58163 1 0 58164 1 0 58165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 68179 1 0 68180 1 0 68181 1 0 69182 1 0 70183 1 0 70184 1 0 71185 1 0 M END

Standard InCHIKey	DLNRMPLOFNVUTQ-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C70H114O/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-71/h29,31,33,35,37,39,41,43,45,47,49,51,53,55,71H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3
SMILES	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO

Calculated Properties

Physi-Chem Properties

Molecular Weight:	970.89	Volume:	1191.155 ? Van der Waals volume.
Dense:	0.815	LogP:	25.107 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	11.143 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-19.83 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	40.0	Rigid Bonds:	14.0
TPSA:	20.23 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	1.0	Rings:	0.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.061	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.787	Fsp³:	0.6
MCE-18:	0.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	1.0	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.0 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.667	Promiscuous compounds:	0.428

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.753	MDCK Permeability:	-4.791
Pgp-inhibitor:	1.0	Pgp-substrate:	0.031
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):	0.0
20% Bioavailability (F20%):	0.0	30% Bioavailability (F30%):	0.0
50% Bioavailability (F50%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	MRP1:	1.0
Plasma Protein Binding (PPB):	98.063%	Volume Distribution (VD):	0.225
Fu:	0.731% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.661	BCRP inhibitor:	0.001
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.002
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.993	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.99	CYP2D6-substrate:	0.998
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.107
CYP2B6-substrate:	0.05	CYP2C8-inhibitor:	0.0
HLM stability:	1.0 ? 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):

5.931

Half-life (T1/2):

1.224

ADMET: Toxicity

hERG Blockers:	0.02	hERG Blockers (10um):	0.493
Human Hepatotoxicity (H-HT):	0.142	Drug-induced Liver Injury (DILI):	0.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.012	Skin Sensitization:	1.0
Carcinogencity:	0.011	Eye Corrosion:	0.978
Eye Irritation:	0.969	Respiratory Toxicity:	0.433
Drug-induced Neurotoxicity:	0.413	Ototoxicity:	0.455
Hematotoxicity:	0.108	Drug-induced Nephrotoxicity:	0.186
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.048
A549 Cytotoxicity:	0.119	Hek293 Cytotoxicity:	0.008
BCF:	0.129 ? 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:	6.937 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	9.291 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	9.814 ? 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
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	aerial parts and buds	Cagliari, Sardinia	2012-FEB	PMID[22769561]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]

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 NPC505540 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	30292
0.1-0.2	17847
0.2-0.3	1401
0.3-0.4	233
0.4-0.5	56
0.5-0.6	12
0.6-0.7	6
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC29091
1.0	High Similarity	NPC103213
1.0	High Similarity	NPC300623
1.0	High Similarity	NPC213538
1.0	High Similarity	NPC269823
1.0	High Similarity	NPC39222
1.0	High Similarity	NPC9860
0.9091	High Similarity	NPC182840
0.9091	High Similarity	NPC255042
0.8148	Intermediate Similarity	NPC140501
0.7692	Intermediate Similarity	NPC116934
0.7	Intermediate Similarity	NPC604226
0.6774	Remote Similarity	NPC138935
0.6774	Remote Similarity	NPC601961
0.6522	Remote Similarity	NPC123965
0.6522	Remote Similarity	NPC115959
0.625	Remote Similarity	NPC474496
0.6	Remote Similarity	NPC122239
0.5926	Remote Similarity	NPC160628
0.5667	Remote Similarity	NPC67761
0.5667	Remote Similarity	NPC209279
0.5667	Remote Similarity	NPC194586
0.5667	Remote Similarity	NPC108494
0.5667	Remote Similarity	NPC51758
0.5556	Remote Similarity	NPC474495
0.5556	Remote Similarity	NPC305759
0.5556	Remote Similarity	NPC473672
0.5333	Remote Similarity	NPC128280
0.5172	Remote Similarity	NPC185839
0.5172	Remote Similarity	NPC180840

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC505540 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8218
0.1-0.2	901
0.2-0.3	19
0.3-0.4	6
0.4-0.5	4
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8148	Intermediate Similarity	NPD4265	Phase 2
0.5172	Remote Similarity	NPD5783	Phase 3

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