NPASS Compound

Natural Product: NPC54619

Natural Product ID	NPC54619
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AQYRNJPPAIKAIO-UUTXUEGQSA-N
IUPAC Name	n.a.
Synonyms	Schidigera-Saponin C2
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL501493
PubChem CID	10842790
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

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 115122 0 0 0 0 0 0 0 0999 V2000 9.1686 3.5899 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4766 2.3159 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6001 1.7697 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1062 0.3313 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 0.2371 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3310 -1.0061 -0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0888 -2.2239 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -0.6416 0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2473 0.8766 0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8715 1.3548 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 0.1828 0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6635 0.1433 0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8360 1.3325 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 1.3077 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -0.0510 -0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3471 -0.0435 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 0.0237 0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3918 -0.2904 1.8200 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2984 -1.2868 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -1.1681 0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3309 -2.4611 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -1.0763 0.8292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7687 -2.3145 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -2.2187 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -0.9852 0.2224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8297 -1.1303 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 -0.8135 2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 -0.8013 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 -0.1291 0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0565 -0.1670 -0.9306 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2757 -1.5957 -1.3717 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5368 -2.5138 -0.1989 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1180 -1.6875 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4195 -2.6663 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 -3.6547 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.7465 1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -3.2079 0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -2.0469 -2.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2001 0.5371 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 1.5761 -2.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1482 1.5283 -3.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4758 2.1405 -2.7280 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6198 2.0190 -1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5188 2.7769 -0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3882 2.2890 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 3.1062 1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 2.7596 -1.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8361 2.6482 -0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5453 1.5684 -3.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6327 2.2539 -4.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 1.2381 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8922 0.2611 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7082 1.3920 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0884 3.9476 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9908 4.2994 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6366 1.8597 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9023 2.3847 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9569 -0.3370 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4916 0.1245 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -1.1531 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 -2.0843 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -3.0862 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8075 -2.5213 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 -1.0679 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 1.2606 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 2.2355 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 1.5987 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 0.1133 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 0.1868 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 1.2144 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 2.2264 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 1.9094 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.8921 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -0.3189 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 0.8857 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.8790 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 1.0619 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.6147 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -1.1769 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.3089 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -3.3581 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -2.5094 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -2.4288 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.9235 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -2.6542 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -3.1628 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 -3.1473 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -2.1325 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -2.1328 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -0.3090 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -1.2211 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.8227 3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 0.9373 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 0.2640 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2060 -1.6516 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3185 -3.2773 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0633 -1.2587 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 -2.1242 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 -3.2004 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7945 -4.0796 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -3.6664 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -2.5789 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 1.6815 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3082 0.5025 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4805 3.2275 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7231 0.9691 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 3.8498 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3979 2.4790 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1538 1.2252 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 3.1008 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9109 3.4887 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2932 1.5155 -4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 2.9928 -3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 1.8734 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7591 1.0182 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 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 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 18 27 1 0 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 37 1 0 31 38 1 0 30 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 43 48 1 0 42 49 1 0 41 50 1 0 9 51 1 0 5 52 1 1 52 53 1 0 53 2 1 0 51 5 1 0 25 8 1 0 36 29 1 0 47 40 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 54 1 0 1 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 6 60 1 6 7 61 1 0 7 62 1 0 7 63 1 0 8 64 1 1 9 65 1 1 10 66 1 0 10 67 1 0 11 68 1 1 12 69 1 6 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 6 16 75 1 0 16 76 1 0 17 77 1 1 18 78 1 1 19 79 1 0 19 80 1 0 21 81 1 0 21 82 1 0 21 83 1 0 22 84 1 1 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 26 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 29 93 1 1 30 94 1 6 31 95 1 6 32 96 1 6 33 97 1 6 34 98 1 0 34 99 1 0 35100 1 0 37101 1 0 38102 1 0 40103 1 6 41104 1 6 42105 1 1 43106 1 6 44107 1 1 45108 1 0 45109 1 0 46110 1 0 48111 1 0 49112 1 0 50113 1 0 53114 1 0 53115 1 0 M END

Standard InCHIKey	AQYRNJPPAIKAIO-UUTXUEGQSA-N
Standard InCHI	InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
SMILES	C=C1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H]([C@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	754.41	Volume:	735.075 ? Van der Waals volume.
Dense:	1.026	LogP:	1.904 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.646 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.239 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	6.0	Rigid Bonds:	43.0
TPSA:	217.22 ? Topological Polar Surface Area.	H-Bond Acceptor:	14.0
H-Bond Donor:	8.0	Rings:	8.0
Heavy Atoms:	14.0

MedChem Properties

QED Drug-Likeness Score:	0.136	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.407	Fsp³:	0.949
MCE-18:	203.632 ? 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:	0.568	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.02 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.21	Promiscuous compounds:	0.052

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.021	MDCK Permeability:	-5.162
Pgp-inhibitor:	0.0	Pgp-substrate:	0.173
PAMPA:	0.966 ? 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):	0.002
20% Bioavailability (F20%):	0.479	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.147	MRP1:	0.157
Plasma Protein Binding (PPB):	63.883%	Volume Distribution (VD):	-0.508
Fu:	32.201% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.042
BSEP inhibitor:	0.013

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.987	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.652
HLM stability:	0.0 ? 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):

0.717

Half-life (T1/2):

2.65

ADMET: Toxicity

hERG Blockers:	0.016	hERG Blockers (10um):	0.074
Human Hepatotoxicity (H-HT):	0.695	Drug-induced Liver Injury (DILI):	0.971
AMES Toxicity:	0.921	Rat Oral Acute Toxicity:	0.017
Maximum Recommended Daily Dose:	0.025	Skin Sensitization:	1.0
Carcinogencity:	0.24	Eye Corrosion:	0.0
Eye Irritation:	0.01	Respiratory Toxicity:	0.008
Drug-induced Neurotoxicity:	0.009	Ototoxicity:	0.994
Hematotoxicity:	0.467	Drug-induced Nephrotoxicity:	0.721
Genotoxicity:	0.006	RPMI-8226 Immunitoxicity:	0.255
A549 Cytotoxicity:	0.885	Hek293 Cytotoxicity:	0.871
BCF:	1.36 ? 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:	3.291 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.441 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.841 ? 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
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757713]
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	bark	n.a.	n.a.	PMID[15165156]
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1943	Yucca schidigera	Species	Asparagaceae	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
MIC	6

Activity Type	# Activity
Organism	6

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
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	100.0	ug.mL-1	PMID[8882436]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100.0	ug.mL-1	PMID[16124786]
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	>	100.0	ug.mL-1	PMID[17309301]
NPT772	Organism	Pichia anomala	Wickerhamomyces anomalus	MIC	>	100.0	ug.mL-1	PMID[21848266]
NPT5426	Organism	Debaryomyces hansenii	Debaryomyces hansenii	MIC	>	100.0	ug.mL-1	DOI[10.6019/CHEMBL1201861]
NPT5425	Organism	Pichia nakazawae	Pichia nakazawae	MIC	>	100.0	ug.mL-1	PMID[20359789]

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 NPC54619 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	24592
0.1-0.2	21730
0.2-0.3	2879
0.3-0.4	487
0.4-0.5	100
0.5-0.6	49
0.6-0.7	11
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
0.8554	High Similarity	NPC294686
0.814	Intermediate Similarity	NPC222731
0.7604	Intermediate Similarity	NPC151134
0.7053	Intermediate Similarity	NPC195297
0.7	Intermediate Similarity	NPC297348
0.7	Intermediate Similarity	NPC249204
0.7	Intermediate Similarity	NPC48339
0.7	Intermediate Similarity	NPC141769
0.7	Intermediate Similarity	NPC477547
0.6771	Remote Similarity	NPC125324
0.6667	Remote Similarity	NPC477451
0.65	Remote Similarity	NPC473601
0.6495	Remote Similarity	NPC107962
0.6458	Remote Similarity	NPC211354
0.6364	Remote Similarity	NPC470867
0.6311	Remote Similarity	NPC51172
0.6311	Remote Similarity	NPC49032
0.6	Remote Similarity	NPC481424
0.6	Remote Similarity	NPC83137
0.6	Remote Similarity	NPC481422
0.5981	Remote Similarity	NPC115165
0.5825	Remote Similarity	NPC113044
0.5825	Remote Similarity	NPC283829
0.5825	Remote Similarity	NPC160426
0.5825	Remote Similarity	NPC161676
0.5784	Remote Similarity	NPC6295
0.5714	Remote Similarity	NPC234352
0.57	Remote Similarity	NPC206003
0.57	Remote Similarity	NPC473610
0.567	Remote Similarity	NPC481425
0.567	Remote Similarity	NPC481426
0.5612	Remote Similarity	NPC325828
0.5607	Remote Similarity	NPC477809
0.5577	Remote Similarity	NPC141433
0.5575	Remote Similarity	NPC470862
0.5556	Remote Similarity	NPC42171
0.5545	Remote Similarity	NPC121453
0.5536	Remote Similarity	NPC232611
0.5521	Remote Similarity	NPC24960
0.5517	Remote Similarity	NPC481427
0.5505	Remote Similarity	NPC128572
0.549	Remote Similarity	NPC107188
0.549	Remote Similarity	NPC19400
0.5472	Remote Similarity	NPC112274
0.5463	Remote Similarity	NPC92890
0.5446	Remote Similarity	NPC475625
0.537	Remote Similarity	NPC475643
0.5354	Remote Similarity	NPC481423
0.5351	Remote Similarity	NPC108072
0.5327	Remote Similarity	NPC475351
0.5253	Remote Similarity	NPC485594
0.5208	Remote Similarity	NPC277715
0.52	Remote Similarity	NPC181845
0.5192	Remote Similarity	NPC306131
0.5192	Remote Similarity	NPC200802
0.5179	Remote Similarity	NPC184617
0.5175	Remote Similarity	NPC473518
0.5149	Remote Similarity	NPC177834
0.5118	Remote Similarity	NPC481190
0.5098	Remote Similarity	NPC291203
0.5098	Remote Similarity	NPC217205
0.5093	Remote Similarity	NPC305423
0.5089	Remote Similarity	NPC480555
0.5089	Remote Similarity	NPC150372
0.5078	Remote Similarity	NPC330026
0.5047	Remote Similarity	NPC485595
0.5044	Remote Similarity	NPC97700
0.5044	Remote Similarity	NPC30856
0.5043	Remote Similarity	NPC32361

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC54619 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7610
0.1-0.2	1463
0.2-0.3	67
0.3-0.4	6
0.4-0.5	3
0.5-0.6	1
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
0.5612	Remote Similarity	NPD8171	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