NPASS Compound

Natural Product: NPC476112

Natural Product ID	NPC476112
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LJRKVIYLPKSCPE-MXEBQRMESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL527055
PubChem CID	44558940
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 172182 0 0 0 0 0 0 0 0999 V2000 15.4509 2.9364 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6814 2.8267 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4400 3.6980 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4988 3.0551 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9817 1.8079 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6003 0.7310 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7157 -0.0039 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8476 1.1826 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8510 1.9377 -0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 0.4862 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9180 -0.9671 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8408 -1.0947 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0765 -1.2467 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -0.6289 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 -1.4624 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6096 -1.6543 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -1.4076 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 -1.5492 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -0.4650 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -0.9414 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -1.9948 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -1.6053 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -1.0719 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -0.0585 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -0.3913 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -0.9225 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -1.4169 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -0.3581 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -0.1336 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.1618 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.1378 -1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 0.9026 -2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 0.9093 -3.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -1.0787 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -0.5291 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.9863 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 -2.4507 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 -2.9871 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -2.0389 -3.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 -0.7410 -3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 -2.0487 -4.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9298 -1.4550 -4.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -3.8089 -2.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 -2.7835 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3564 -3.5450 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1156 -4.8024 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8089 -5.3168 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9342 -5.0078 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8355 -3.4881 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1349 -2.8813 1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5424 -5.5241 3.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0117 -6.6897 1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 -4.4525 -0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 -0.1821 -1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1393 0.5373 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 2.0311 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5142 2.6358 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3706 1.7474 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3982 0.3629 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4120 0.1217 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5588 -0.7181 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5679 -0.4473 -2.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8557 1.7793 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0843 2.8310 0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2876 4.1810 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7331 4.5330 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8250 6.0539 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4794 6.6505 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9005 5.6918 2.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5413 4.5029 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6586 7.8991 2.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7559 6.4482 2.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4850 4.1174 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3133 2.4389 -1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -0.5754 1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -2.5518 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 0.2579 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -1.2275 -2.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 -2.3974 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1045 1.3821 2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 1.2317 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2420 1.3821 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2956 3.6350 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8253 3.1664 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9414 1.9301 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3317 3.0850 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7705 4.6971 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0017 3.6989 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1784 2.7912 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7573 3.8201 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5436 0.1472 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3082 -0.2506 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4287 1.7443 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2090 0.6768 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9134 0.9755 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 -1.4782 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6371 -0.9721 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8505 -2.3495 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.4285 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 -0.8009 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -2.4540 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8782 -2.7601 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1258 -2.0826 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 -0.3768 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -2.5441 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 0.4480 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 -2.1980 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -2.9710 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -2.5578 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 -0.9475 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -1.8562 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 0.0588 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 0.9586 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.7564 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -1.7390 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.6039 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 0.9023 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -1.1259 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.7779 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 1.9310 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -0.0157 -4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 0.5662 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 -0.7899 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -2.9656 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 -3.7254 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -2.4106 -3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -3.0795 -5.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 -1.5175 -5.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6066 -1.9407 -5.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -4.5390 -3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3841 -3.7649 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4451 -5.5682 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7837 -4.8256 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -5.4817 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4035 -3.0879 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7552 -3.2756 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2625 -6.1602 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7856 -6.8007 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0161 -4.4841 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 0.2735 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6897 2.4925 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3761 3.6179 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3791 2.2001 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3661 0.3456 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6129 -0.8875 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8382 -1.6961 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2163 0.0688 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 2.5548 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9569 4.8148 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1058 4.0949 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1062 6.4699 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8067 6.7719 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 6.1622 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 5.5725 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3368 8.4470 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6540 6.0885 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1012 3.3997 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 3.3321 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 0.2331 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -3.2142 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 0.0118 3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 0.5008 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 1.1633 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -1.9911 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9208 -3.1980 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2661 -2.2293 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2736 -2.4865 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5907 0.8838 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0395 1.3790 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4168 2.4632 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9097 0.6804 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2899 1.1141 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 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 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 38 43 1 0 37 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 47 52 1 0 46 53 1 0 36 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 59 61 1 0 61 62 1 0 58 63 1 0 57 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 67 72 1 0 66 73 1 0 56 74 1 0 28 75 1 0 27 76 1 0 20 77 1 0 18 78 1 0 12 79 1 0 6 80 1 0 5 81 1 0 81 82 1 0 82 2 1 0 9 5 1 0 60 55 1 0 70 65 1 0 12 7 1 0 16 11 1 0 20 15 1 0 24 19 1 0 31 26 1 0 40 35 1 0 50 45 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 6 91 1 0 7 92 1 0 8 93 1 0 10 94 1 0 10 95 1 0 11 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 19106 1 0 21107 1 0 21108 1 0 22109 1 0 22110 1 0 23111 1 0 24112 1 0 24113 1 0 26114 1 0 27115 1 0 28116 1 0 29117 1 0 30118 1 0 32119 1 0 32120 1 0 33121 1 0 35122 1 0 36123 1 0 37124 1 0 38125 1 0 39126 1 0 41127 1 0 41128 1 0 42129 1 0 43130 1 0 45131 1 0 46132 1 0 47133 1 0 48134 1 0 49135 1 0 49136 1 0 51137 1 0 52138 1 0 53139 1 0 55140 1 0 56141 1 0 57142 1 0 58143 1 0 59144 1 0 61145 1 0 61146 1 0 62147 1 0 63148 1 0 65149 1 0 66150 1 0 67151 1 0 68152 1 0 69153 1 0 69154 1 0 71155 1 0 72156 1 0 73157 1 0 74158 1 0 75159 1 0 76160 1 0 77161 1 0 77162 1 0 77163 1 0 78164 1 0 79165 1 0 79166 1 0 79167 1 0 80168 1 0 80169 1 0 80170 1 0 82171 1 0 82172 1 0 M END

Standard InCHIKey	LJRKVIYLPKSCPE-MXEBQRMESA-N
Standard InCHI	InChI=1S/C55H90O27/c1-20-5-10-55(73-17-20)21(2)34-30(82-55)13-25-23-12-27(59)26-11-22(6-8-53(26,3)24(23)7-9-54(25,34)4)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)29(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-51)79-48-40(67)35(62)28(60)18-71-48/h20-52,56-70H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+,51-,52-,53+,54-,55+/m0/s1
SMILES	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)O)C)C)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1182.57	Volume:	1103.051 ? Van der Waals volume.
Dense:	1.072	LogP:	-1.554 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.572 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.659 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	60.0
TPSA:	414.21 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	15.0	Rings:	11.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.077	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.661	Fsp³:	1.0
MCE-18:	290.455 ? 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:	0.001	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.074 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.307 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.441	Promiscuous compounds:	0.004

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.415	MDCK Permeability:	-4.698
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	1.0
20% Bioavailability (F20%):	0.728	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	1.0
Plasma Protein Binding (PPB):	22.41%	Volume Distribution (VD):	-0.571
Fu:	46.854% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.014	BCRP inhibitor:	0.0
BSEP inhibitor:	0.001

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.999	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.998	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.001	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
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):

-1.246

Half-life (T1/2):

4.582

ADMET: Toxicity

hERG Blockers:	0.024	hERG Blockers (10um):	0.357
Human Hepatotoxicity (H-HT):	0.518	Drug-induced Liver Injury (DILI):	0.29
AMES Toxicity:	0.585	Rat Oral Acute Toxicity:	0.088
Maximum Recommended Daily Dose:	0.092	Skin Sensitization:	0.002
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.335	Ototoxicity:	1.0
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.013
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.153
A549 Cytotoxicity:	0.011	Hek293 Cytotoxicity:	0.936
BCF:	0.749 ? 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:	3.552 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.714 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.907 ? 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
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	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
IC50	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
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	2.6	ug.mL-1	DrugMatrix in vitro pharmacology data

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 NPC476112 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	29672
0.1-0.2	17759
0.2-0.3	1936
0.3-0.4	301
0.4-0.5	76
0.5-0.6	61
0.6-0.7	35
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC307534
0.8824	High Similarity	NPC232037
0.8571	High Similarity	NPC132080
0.7905	Intermediate Similarity	NPC97700
0.7905	Intermediate Similarity	NPC184617
0.7905	Intermediate Similarity	NPC30856
0.7838	Intermediate Similarity	NPC470866
0.7685	Intermediate Similarity	NPC475625
0.7685	Intermediate Similarity	NPC473518
0.7611	Intermediate Similarity	NPC94086
0.7611	Intermediate Similarity	NPC473817
0.7414	Intermediate Similarity	NPC220836
0.7387	Intermediate Similarity	NPC470864
0.7207	Intermediate Similarity	NPC116756
0.7203	Intermediate Similarity	NPC210569
0.717	Intermediate Similarity	NPC475351
0.7059	Intermediate Similarity	NPC250393
0.7027	Intermediate Similarity	NPC115165
0.6917	Remote Similarity	NPC15918
0.6891	Remote Similarity	NPC473505
0.681	Remote Similarity	NPC233433
0.6748	Remote Similarity	NPC305771
0.6748	Remote Similarity	NPC94072
0.6748	Remote Similarity	NPC169816
0.6613	Remote Similarity	NPC263359
0.661	Remote Similarity	NPC31896
0.6581	Remote Similarity	NPC470862
0.6525	Remote Similarity	NPC84111
0.6525	Remote Similarity	NPC287483
0.6525	Remote Similarity	NPC470865
0.6509	Remote Similarity	NPC206003
0.6509	Remote Similarity	NPC473610
0.6486	Remote Similarity	NPC473601
0.6484	Remote Similarity	NPC330026
0.648	Remote Similarity	NPC244431
0.641	Remote Similarity	NPC232611
0.6391	Remote Similarity	NPC329727
0.6381	Remote Similarity	NPC234352
0.6336	Remote Similarity	NPC329807
0.6316	Remote Similarity	NPC51172
0.6316	Remote Similarity	NPC49032
0.6316	Remote Similarity	NPC481189
0.6303	Remote Similarity	NPC83137
0.6286	Remote Similarity	NPC325828
0.6273	Remote Similarity	NPC485595
0.625	Remote Similarity	NPC477811
0.624	Remote Similarity	NPC79900
0.6182	Remote Similarity	NPC107962
0.6154	Remote Similarity	NPC481190
0.6154	Remote Similarity	NPC475319
0.6129	Remote Similarity	NPC480556
0.6102	Remote Similarity	NPC470863
0.6	Remote Similarity	NPC329820
0.5968	Remote Similarity	NPC470867
0.5932	Remote Similarity	NPC98018
0.5932	Remote Similarity	NPC284104
0.5932	Remote Similarity	NPC103616
0.5856	Remote Similarity	NPC107188
0.5827	Remote Similarity	NPC477807
0.5781	Remote Similarity	NPC273002
0.5763	Remote Similarity	NPC471464
0.5726	Remote Similarity	NPC602423
0.5714	Remote Similarity	NPC128572
0.5714	Remote Similarity	NPC151134
0.5702	Remote Similarity	NPC125324
0.5688	Remote Similarity	NPC177834
0.563	Remote Similarity	NPC300557
0.5625	Remote Similarity	NPC121453
0.5603	Remote Similarity	NPC14704
0.5591	Remote Similarity	NPC262050
0.5573	Remote Similarity	NPC32707
0.5565	Remote Similarity	NPC480554
0.5546	Remote Similarity	NPC477809
0.5536	Remote Similarity	NPC312678
0.5536	Remote Similarity	NPC253268
0.5504	Remote Similarity	NPC248202
0.5476	Remote Similarity	NPC256983
0.5476	Remote Similarity	NPC480553
0.544	Remote Similarity	NPC108072
0.5439	Remote Similarity	NPC19400
0.5431	Remote Similarity	NPC470432
0.5431	Remote Similarity	NPC230507
0.5431	Remote Similarity	NPC6295
0.542	Remote Similarity	NPC477808
0.5405	Remote Similarity	NPC297348
0.5405	Remote Similarity	NPC249204
0.5405	Remote Similarity	NPC48339
0.5405	Remote Similarity	NPC141769
0.5405	Remote Similarity	NPC477547
0.5403	Remote Similarity	NPC475333
0.5403	Remote Similarity	NPC470861
0.5403	Remote Similarity	NPC224098
0.5403	Remote Similarity	NPC208383
0.5391	Remote Similarity	NPC264101
0.5339	Remote Similarity	NPC160426
0.5338	Remote Similarity	NPC208832
0.531	Remote Similarity	NPC477451
0.5304	Remote Similarity	NPC211354
0.5289	Remote Similarity	NPC92890
0.528	Remote Similarity	NPC309278
0.5259	Remote Similarity	NPC485590
0.525	Remote Similarity	NPC202898
0.5242	Remote Similarity	NPC51520
0.5242	Remote Similarity	NPC303069
0.5234	Remote Similarity	NPC92297
0.5225	Remote Similarity	NPC485594
0.5221	Remote Similarity	NPC485591
0.5207	Remote Similarity	NPC485603
0.5197	Remote Similarity	NPC92710
0.5122	Remote Similarity	NPC6806
0.5113	Remote Similarity	NPC224314
0.5093	Remote Similarity	NPC88962
0.5091	Remote Similarity	NPC481418
0.5038	Remote Similarity	NPC167183

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476112 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7956
0.1-0.2	1152
0.2-0.3	35
0.3-0.4	4
0.4-0.5	1
0.5-0.6	1
0.6-0.7	1
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
0.6286	Remote Similarity	NPD8171	Phase 2
0.5565	Remote Similarity	NPD8170	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