NPASS Compound

Natural Product: NPC480936

Natural Product ID	NPC480936
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WEGZYJOUZWSUKZ-ZCRHZSKESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 140147 0 0 0 0 0 0 0 0999 V2000 -10.0929 -1.2945 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5809 -0.2180 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4425 1.0565 3.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5057 -0.0598 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0642 1.0626 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6070 1.2107 0.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6988 0.6151 1.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2371 -0.6273 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3281 0.3381 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -0.0575 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 -0.3655 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 0.1029 0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0985 0.4277 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6206 1.4738 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -0.8527 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -1.5741 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -0.7509 -1.5581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4412 0.6091 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.7403 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 0.8416 -3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 0.6995 -1.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6002 1.8886 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 1.4938 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 1.1362 -0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6456 2.3930 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 0.4456 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7038 -1.0044 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 1.0828 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2123 0.6985 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9656 0.0436 -1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -0.8649 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -1.5250 -1.5358 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6184 -0.7747 -1.7143 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6994 -1.7140 -2.2338 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0863 -2.9352 -2.8740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0317 -3.5765 -1.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3974 -4.9338 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -5.3103 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 -5.8465 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -2.7301 -0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -2.6001 -4.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -1.9623 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 -1.5025 -1.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3389 -0.7670 -0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7981 -1.1009 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7742 -2.5704 0.5677 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1193 -3.3246 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1718 -4.3573 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -3.7398 0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 -2.5642 -1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0660 -3.0273 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 -0.2772 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 0.6141 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 1.0589 0.9410 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2409 1.8205 1.9699 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3835 3.0009 2.4297 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2406 3.8753 1.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4435 3.0627 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8933 3.3308 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 4.7369 -1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 1.7370 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 5.0999 1.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 3.6624 3.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 1.0211 3.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 0.2893 -2.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3622 2.6085 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3308 -1.5162 4.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0205 -0.8888 4.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 -2.1747 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4575 1.9605 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2999 1.1559 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5098 1.0926 4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5389 0.1647 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5167 -1.0339 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5428 0.9075 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5247 2.0345 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5946 1.3717 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6078 -0.9143 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3984 -1.4130 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 -0.1592 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 -1.4681 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 0.0553 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -0.8029 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 2.4623 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 1.7039 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.1483 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -0.6477 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.5785 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.4815 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -2.0003 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -1.2893 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 2.6960 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.7010 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 1.8946 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 0.3624 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.9166 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 0.3158 -3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -0.1792 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 2.0383 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 2.8030 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 2.3638 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 0.6239 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 2.9916 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 3.0609 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 2.2917 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -1.7013 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -1.0791 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -1.3030 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7012 0.6349 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7707 2.1590 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -1.7559 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.3609 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.1523 -3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -3.7142 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -3.6729 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 -6.8116 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -2.0409 -4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0071 -0.8435 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 -1.1713 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 -1.1382 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1596 -2.6572 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 -3.9395 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -5.0114 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 -4.9773 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 -4.2952 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0948 -3.9384 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4239 -0.2250 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 0.1597 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.2318 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 2.6247 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 3.9584 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 3.4907 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 3.0159 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 2.9116 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2929 5.1834 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 5.4967 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8646 3.3196 3.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2784 1.3929 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 1.1729 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7925 2.9995 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 2 0 17 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 36 40 1 0 35 41 1 0 34 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 46 51 1 0 45 52 1 0 44 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 55 64 1 0 33 65 1 0 6 66 1 6 8 2 1 0 26 9 1 0 40 32 1 0 50 43 1 0 61 54 1 0 29 6 1 0 24 12 1 0 21 13 1 0 1 67 1 0 1 68 1 0 1 69 1 0 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 7 77 1 1 8 78 1 0 8 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 6 14 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 6 19 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 20 97 1 0 21 98 1 6 22 99 1 0 22100 1 0 23101 1 0 23102 1 0 25103 1 0 25104 1 0 25105 1 0 27106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 32111 1 6 33112 1 1 34113 1 6 35114 1 6 36115 1 6 39116 1 0 41117 1 0 43118 1 6 44119 1 1 45120 1 6 46121 1 1 47122 1 6 48123 1 0 48124 1 0 49125 1 0 51126 1 0 52127 1 0 54128 1 1 55129 1 6 56130 1 1 57131 1 6 58132 1 6 59133 1 0 59134 1 0 60135 1 0 62136 1 0 63137 1 0 64138 1 0 65139 1 0 66140 1 0 M END

Standard InCHIKey	WEGZYJOUZWSUKZ-ZCRHZSKESA-N
Standard InCHI	InChI=1S/C47H74O19/c1-42(2)14-15-47(60)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)38(58)59)64-41-37(31(54)29(52)23(19-49)62-41)66-39-32(55)30(53)28(51)22(18-48)61-39/h8,21-25,27-37,39-41,48-49,51-57,60H,9-19H2,1-7H3,(H,58,59)/t21-,22+,23+,24-,25+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,39-,40+,41-,44-,45+,46+,47+/m0/s1
SMILES	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	942.48	Volume:	912.121 ? Van der Waals volume.
Dense:	1.033	LogP:	0.255 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.637 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.622 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	46.0
TPSA:	312.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	19.0
H-Bond Donor:	11.0	Rings:	8.0
Heavy Atoms:	19.0

MedChem Properties

QED Drug-Likeness Score:	0.104	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.399	Fsp³:	0.915
MCE-18:	176.356 ? 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:	0.816	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.003 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.235	Promiscuous compounds:	0.23

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.314	MDCK Permeability:	-5.099
Pgp-inhibitor:	0.0	Pgp-substrate:	0.148
PAMPA:	1.0 ? 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):	0.477
20% Bioavailability (F20%):	0.06	30% Bioavailability (F30%):	0.924
50% Bioavailability (F50%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.734
Plasma Protein Binding (PPB):	69.071%	Volume Distribution (VD):	-0.528
Fu:	21.867% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.015 ? 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):

-0.051

Half-life (T1/2):

3.664

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.81	Drug-induced Liver Injury (DILI):	0.966
AMES Toxicity:	0.938	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.197	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.698	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.858	RPMI-8226 Immunitoxicity:	0.098
A549 Cytotoxicity:	0.538	Hek293 Cytotoxicity:	0.239
BCF:	0.574 ? 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:	3.256 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.646 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.712 ? 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
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16926516]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[22834923]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30395460]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32569471]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39065796]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23380	Camellia japonica	Species	Theaceae	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
Activity	1

Activity Type	# Activity
Cell line	1

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
NPT804	Cell line	HT-22	Mus musculus	Activity	=	68.9	%	PMID[32569471]

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 NPC480936 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	21508
0.1-0.2	24206
0.2-0.3	2984
0.3-0.4	688
0.4-0.5	393
0.5-0.6	61
0.6-0.7	9
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8365	Intermediate Similarity	NPC469947
0.8365	Intermediate Similarity	NPC480948
0.7699	Intermediate Similarity	NPC181066
0.7429	Intermediate Similarity	NPC480947
0.7129	Intermediate Similarity	NPC480943
0.6726	Remote Similarity	NPC23275
0.6283	Remote Similarity	NPC159309
0.6283	Remote Similarity	NPC86222
0.6271	Remote Similarity	NPC480939
0.6207	Remote Similarity	NPC114484
0.6168	Remote Similarity	NPC480951
0.608	Remote Similarity	NPC21691
0.6053	Remote Similarity	NPC114304
0.6	Remote Similarity	NPC4749
0.5983	Remote Similarity	NPC302887
0.5966	Remote Similarity	NPC160452
0.5909	Remote Similarity	NPC164194
0.5841	Remote Similarity	NPC114441
0.5752	Remote Similarity	NPC25605
0.5738	Remote Similarity	NPC11242
0.5652	Remote Similarity	NPC472949
0.5593	Remote Similarity	NPC251768
0.5556	Remote Similarity	NPC192791
0.5462	Remote Similarity	NPC484061
0.5462	Remote Similarity	NPC484062
0.5455	Remote Similarity	NPC64715
0.5447	Remote Similarity	NPC120116
0.5417	Remote Similarity	NPC118440
0.541	Remote Similarity	NPC114692
0.5385	Remote Similarity	NPC157868
0.5357	Remote Similarity	NPC480937
0.5339	Remote Similarity	NPC22956
0.5338	Remote Similarity	NPC484059
0.5338	Remote Similarity	NPC484060
0.5333	Remote Similarity	NPC44716
0.5328	Remote Similarity	NPC95437
0.5321	Remote Similarity	NPC606107
0.5308	Remote Similarity	NPC277212
0.5308	Remote Similarity	NPC30279
0.5308	Remote Similarity	NPC46823
0.5289	Remote Similarity	NPC475591
0.5289	Remote Similarity	NPC236870
0.5285	Remote Similarity	NPC236657
0.5259	Remote Similarity	NPC12288
0.5254	Remote Similarity	NPC6377
0.5254	Remote Similarity	NPC488561
0.5254	Remote Similarity	NPC208381
0.5246	Remote Similarity	NPC131469
0.5242	Remote Similarity	NPC301449
0.5242	Remote Similarity	NPC324875
0.5242	Remote Similarity	NPC292677
0.5242	Remote Similarity	NPC601290
0.5225	Remote Similarity	NPC31839
0.5207	Remote Similarity	NPC180550
0.5207	Remote Similarity	NPC35405
0.5185	Remote Similarity	NPC111466
0.5182	Remote Similarity	NPC484063
0.5182	Remote Similarity	NPC484064
0.5169	Remote Similarity	NPC127056
0.5167	Remote Similarity	NPC75417
0.5161	Remote Similarity	NPC281148
0.5159	Remote Similarity	NPC475486
0.5149	Remote Similarity	NPC225791
0.513	Remote Similarity	NPC480938
0.5115	Remote Similarity	NPC283417
0.5115	Remote Similarity	NPC200049
0.5083	Remote Similarity	NPC80843
0.5083	Remote Similarity	NPC469946
0.5082	Remote Similarity	NPC40775
0.5078	Remote Similarity	NPC471962
0.5042	Remote Similarity	NPC109079
0.5039	Remote Similarity	NPC187290
0.5038	Remote Similarity	NPC251263
0.5037	Remote Similarity	NPC258617
0.5036	Remote Similarity	NPC302543

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480936 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6693
0.1-0.2	2393
0.2-0.3	58
0.3-0.4	4
0.4-0.5	2
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