NPASS Compound

Natural Product: NPC603026

Natural Product ID	NPC603026
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SFSCPAMOTYSWMO-JPNDMZABSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1095023
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 144151 0 0 0 0 0 0 0 0999 V2000 9.3950 1.9675 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 1.2221 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9056 1.8952 -2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 1.3268 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 0.3098 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5032 0.0893 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 1.0172 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 0.9957 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.0068 0.8239 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2653 0.0420 0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6536 0.0192 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 1.4025 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.2623 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 0.4289 -0.8463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0177 1.0623 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.6887 -0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8472 3.0145 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 3.9026 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9710 4.2436 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 5.0730 1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 3.6583 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 3.4870 -0.9377 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8029 3.2195 -2.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 2.1939 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8367 2.6105 1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2328 2.6450 1.2145 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6848 3.9087 1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7030 3.8942 2.3142 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0630 3.7124 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0551 3.7100 2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4254 2.7269 3.2563 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6262 3.0651 4.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7540 1.7698 2.2784 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8065 0.9353 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 1.1611 -0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8563 0.2515 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 -1.0305 -0.8623 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1612 -1.8155 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 -3.1323 -1.7024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8898 -3.5676 -3.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 -3.3465 -4.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 -3.6453 -0.7361 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7968 -4.9701 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7946 -2.8639 -0.8538 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6247 -3.4068 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -1.4211 -1.1641 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2990 -0.6592 -0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -0.9348 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 -1.5997 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -1.7858 -1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -0.9826 -0.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1904 -2.3280 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -2.3552 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -1.3185 0.8677 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6627 -1.8514 2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -1.1318 0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7142 -1.2160 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -2.2886 0.6358 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2489 -3.5176 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1138 -2.1861 0.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1158 -2.5438 -1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -0.8849 0.3784 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5234 -1.1359 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3451 -0.0541 2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9706 -0.8253 -0.5928 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4886 -2.1149 -0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 -0.1699 -1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8567 -0.0680 -2.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3297 1.9300 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 3.0266 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3485 1.5516 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 2.8598 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 1.1571 -3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 1.9352 -3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 1.3957 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 2.3942 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 0.8799 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 1.9114 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 0.7302 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 2.0213 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 0.4214 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 0.7047 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 0.3685 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -0.9563 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 2.0023 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 2.0405 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 0.9250 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 2.2926 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 0.4918 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 1.4415 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 4.8767 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 3.6436 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 4.2062 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 2.6835 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 1.9258 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7059 2.2922 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7527 4.7951 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3099 4.4904 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1499 2.7257 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7916 4.3148 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3800 2.3134 3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8258 2.5103 5.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 1.1539 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3503 0.5876 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 0.6101 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -1.2204 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 -3.7171 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -4.6919 -3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 -3.2092 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -3.3789 -4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -3.6790 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8992 -5.5609 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 -3.0058 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3201 -3.9895 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -1.1261 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 -0.3473 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 -0.9410 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -1.9982 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -2.4855 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -1.6088 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -1.3888 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -2.8543 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -0.7977 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -2.5571 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -3.1134 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.1866 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -3.4044 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -2.9386 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -1.8665 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 -1.3342 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.6574 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -2.3141 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -0.8558 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -2.3487 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 -4.1979 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 -3.0471 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 -3.5103 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 -1.1691 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0402 -2.0960 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 -0.3298 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8014 -0.2195 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9886 -2.2775 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9158 -0.6657 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6505 -0.3314 -2.0647 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 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 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 1 0 19 20 2 0 19 21 1 0 18 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 14 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 1 54 56 1 0 56 57 1 6 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 1 63 64 1 0 62 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 67 2 1 0 62 5 1 0 56 6 1 0 54 9 1 0 51 10 1 0 35 16 1 0 46 37 1 0 33 26 1 0 1 69 1 0 1 70 1 0 1 71 1 0 3 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 1 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 6 11 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 6 16 90 1 6 18 91 1 6 21 92 1 0 22 93 1 6 23 94 1 0 24 95 1 6 26 96 1 6 28 97 1 1 29 98 1 0 29 99 1 0 30100 1 0 31101 1 1 32102 1 0 33103 1 1 34104 1 0 35105 1 1 37106 1 1 39107 1 1 40108 1 0 40109 1 0 41110 1 0 42111 1 1 43112 1 0 44113 1 1 45114 1 0 46115 1 6 47116 1 0 49117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 50122 1 0 51123 1 6 52124 1 0 52125 1 0 53126 1 0 53127 1 0 55128 1 0 55129 1 0 55130 1 0 57131 1 0 57132 1 0 57133 1 0 58134 1 1 59135 1 0 60136 1 1 61137 1 0 63138 1 0 63139 1 0 64140 1 0 65141 1 1 66142 1 0 67143 1 6 68144 1 0 M END

Standard InCHIKey	SFSCPAMOTYSWMO-JPNDMZABSA-N
Standard InCHI	InChI=1S/C47H76O21/c1-42(2)14-19-18-8-9-23-44(5)12-11-24(43(3,4)22(44)10-13-45(23,6)46(18,7)35(58)37(60)47(19,17-50)36(59)34(42)57)65-41-33(68-40-29(55)27(53)25(51)20(15-48)63-40)31(30(56)32(67-41)38(61)62)66-39-28(54)26(52)21(16-49)64-39/h8,19-37,39-41,48-60H,9-17H2,1-7H3,(H,61,62)/t19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37+,39-,40-,41+,44-,45+,46-,47+/m0/s1
SMILES	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	976.49	Volume:	932.338 ? Van der Waals volume.
Dense:	1.047	LogP:	0.256 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.664 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.398 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	44.0
TPSA:	355.67 ? Topological Polar Surface Area.	H-Bond Acceptor:	21.0
H-Bond Donor:	14.0	Rings:	8.0
Heavy Atoms:	21.0

MedChem Properties

QED Drug-Likeness Score:	0.078	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.593	Fsp³:	0.936
MCE-18:	181.319 ? 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:	0.635	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? 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:	0.28	Promiscuous compounds:	0.19

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.8	MDCK Permeability:	-4.898
Pgp-inhibitor:	0.0	Pgp-substrate:	0.991
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):	0.995
20% Bioavailability (F20%):	0.968	30% Bioavailability (F30%):	0.996
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.39
Plasma Protein Binding (PPB):	63.32%	Volume Distribution (VD):	-0.44
Fu:	23.165% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.992
OATP1B3 inhibitor:	0.084	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

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:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.004
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):

-0.058

Half-life (T1/2):

3.147

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.369	Drug-induced Liver Injury (DILI):	0.704
AMES Toxicity:	0.898	Rat Oral Acute Toxicity:	0.006
Maximum Recommended Daily Dose:	0.005	Skin Sensitization:	1.0
Carcinogencity:	0.03	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.007
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.633	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.444	RPMI-8226 Immunitoxicity:	0.184
A549 Cytotoxicity:	0.188	Hek293 Cytotoxicity:	0.067
BCF:	0.628 ? 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:	3.223 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.634 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.601 ? 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
NPO8706	Aesculus pavia	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17914881]
NPO8706	Aesculus pavia	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8706	Aesculus pavia	Species	Sapindaceae	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
GI	5

Activity Type	# Activity
Cell line	5

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	GI	n.a.	n.a.	n.a.	PMID[20371180]
NPT171	Cell line	MRC5	Homo sapiens	GI	n.a.	n.a.	n.a.	PMID[20371180]
NPT461	Cell line	PANC-1	Homo sapiens	GI	n.a.	n.a.	n.a.	PMID[20371180]
NPT306	Cell line	PC-3	Homo sapiens	GI	n.a.	n.a.	n.a.	PMID[20371180]
NPT81	Cell line	A549	Homo sapiens	GI	n.a.	n.a.	n.a.	PMID[20371180]

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 NPC603026 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	23644
0.1-0.2	22120
0.2-0.3	2967
0.3-0.4	720
0.4-0.5	292
0.5-0.6	80
0.6-0.7	26
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	Natural Product ID
0.8387	Intermediate Similarity	NPC605226
0.7822	Intermediate Similarity	NPC605294
0.7549	Intermediate Similarity	NPC329976
0.7	Intermediate Similarity	NPC478066
0.69	Remote Similarity	NPC22956
0.6847	Remote Similarity	NPC473918
0.6699	Remote Similarity	NPC44716
0.6697	Remote Similarity	NPC609119
0.6635	Remote Similarity	NPC475591
0.6635	Remote Similarity	NPC236870
0.6606	Remote Similarity	NPC25998
0.6549	Remote Similarity	NPC277212
0.6549	Remote Similarity	NPC30279
0.6549	Remote Similarity	NPC46823
0.6509	Remote Similarity	NPC302887
0.6491	Remote Similarity	NPC71391
0.6491	Remote Similarity	NPC192765
0.6435	Remote Similarity	NPC178264
0.6325	Remote Similarity	NPC225791
0.6283	Remote Similarity	NPC284449
0.6273	Remote Similarity	NPC187290
0.6207	Remote Similarity	NPC329828
0.6182	Remote Similarity	NPC160452
0.6161	Remote Similarity	NPC478152
0.6161	Remote Similarity	NPC478151
0.6121	Remote Similarity	NPC47995
0.6091	Remote Similarity	NPC23275
0.6071	Remote Similarity	NPC480939
0.6034	Remote Similarity	NPC264566
0.6034	Remote Similarity	NPC602995
0.5982	Remote Similarity	NPC469947
0.5982	Remote Similarity	NPC480948
0.5948	Remote Similarity	NPC478150
0.5882	Remote Similarity	NPC484061
0.5882	Remote Similarity	NPC484062
0.5868	Remote Similarity	NPC484833
0.5804	Remote Similarity	NPC477076
0.5785	Remote Similarity	NPC262796
0.5785	Remote Similarity	NPC45346
0.5763	Remote Similarity	NPC283417
0.5763	Remote Similarity	NPC200049
0.5755	Remote Similarity	NPC109079
0.5738	Remote Similarity	NPC484059
0.5738	Remote Similarity	NPC484060
0.5714	Remote Similarity	NPC603870
0.5702	Remote Similarity	NPC265841
0.5702	Remote Similarity	NPC488308
0.5691	Remote Similarity	NPC475377
0.5691	Remote Similarity	NPC476074
0.5667	Remote Similarity	NPC181066
0.5656	Remote Similarity	NPC271610
0.5656	Remote Similarity	NPC312650
0.5603	Remote Similarity	NPC470475
0.5556	Remote Similarity	NPC484063
0.5556	Remote Similarity	NPC472949
0.5556	Remote Similarity	NPC484064
0.5556	Remote Similarity	NPC329960
0.5537	Remote Similarity	NPC329923
0.5537	Remote Similarity	NPC475281
0.5536	Remote Similarity	NPC470478
0.5526	Remote Similarity	NPC477075
0.552	Remote Similarity	NPC302543
0.5505	Remote Similarity	NPC263756
0.5505	Remote Similarity	NPC213674
0.5487	Remote Similarity	NPC79718
0.5484	Remote Similarity	NPC478153
0.5478	Remote Similarity	NPC477077
0.5478	Remote Similarity	NPC477078
0.5462	Remote Similarity	NPC150893
0.5433	Remote Similarity	NPC488309
0.5417	Remote Similarity	NPC470476
0.5391	Remote Similarity	NPC477079
0.5391	Remote Similarity	NPC606145
0.5378	Remote Similarity	NPC478155
0.5378	Remote Similarity	NPC478154
0.5357	Remote Similarity	NPC251768
0.5347	Remote Similarity	NPC606107
0.5333	Remote Similarity	NPC477465
0.5323	Remote Similarity	NPC476774
0.5321	Remote Similarity	NPC127056
0.5317	Remote Similarity	NPC329657
0.5315	Remote Similarity	NPC192791
0.5304	Remote Similarity	NPC281148
0.5304	Remote Similarity	NPC470914
0.5234	Remote Similarity	NPC164194
0.5221	Remote Similarity	NPC40775
0.5221	Remote Similarity	NPC159309
0.5221	Remote Similarity	NPC86222
0.5217	Remote Similarity	NPC64715
0.52	Remote Similarity	NPC476780
0.5135	Remote Similarity	NPC157868
0.5133	Remote Similarity	NPC117714
0.5133	Remote Similarity	NPC30289
0.513	Remote Similarity	NPC470913
0.5128	Remote Similarity	NPC301449
0.5128	Remote Similarity	NPC601290
0.5126	Remote Similarity	NPC62725
0.5118	Remote Similarity	NPC476779
0.5116	Remote Similarity	NPC476775
0.5096	Remote Similarity	NPC31839
0.5089	Remote Similarity	NPC80843
0.5078	Remote Similarity	NPC110700
0.5078	Remote Similarity	NPC476777
0.5043	Remote Similarity	NPC114484
0.5042	Remote Similarity	NPC609281
0.5041	Remote Similarity	NPC252657
0.5041	Remote Similarity	NPC88311
0.504	Remote Similarity	NPC301639
0.504	Remote Similarity	NPC475167
0.504	Remote Similarity	NPC478065

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC603026 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7003
0.1-0.2	2078
0.2-0.3	63
0.3-0.4	6
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