NPASS Compound

Natural Product: NPC482010

Natural Product ID	NPC482010
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MEOJUIFNOCVHMQ-FQUVNWGASA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11535483
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 181190 0 0 0 0 0 0 0 0999 V2000 -7.0354 -2.0747 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7943 -2.4656 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6061 -1.5846 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 -0.1640 -0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6941 0.4209 -1.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8366 1.9000 -0.8714 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6045 2.4838 -0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4331 2.8507 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3877 3.3939 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5060 2.8158 2.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6005 2.7978 3.7800 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6262 1.7443 4.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9185 2.0273 3.4035 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7000 2.4786 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6949 3.4309 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7486 2.8830 4.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8318 1.8174 5.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 2.5590 4.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 1.8817 -0.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 0.5184 -0.7271 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2618 0.2654 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -0.1817 -0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0646 0.9091 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.8534 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -0.4377 0.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4012 -0.8346 2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -1.4479 -0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4171 -2.7427 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -2.6074 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -1.3690 -0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6822 -1.6875 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -0.1698 0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7349 0.8384 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 0.9691 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 0.1803 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 0.5254 -1.4311 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5050 1.5752 -2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 1.9623 -3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 2.6154 -2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 2.9069 -4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 0.6917 -3.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6064 -0.2670 -2.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -0.6095 -1.8979 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7676 -1.7591 -2.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5577 -2.1034 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 -0.9649 -1.3423 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8513 -0.6144 -2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -1.6209 -3.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 -1.1639 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -2.4347 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 -0.4279 0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7434 -0.9903 1.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1597 -0.5337 1.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8988 -1.6862 2.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9716 -2.4070 3.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7683 -1.6563 3.4369 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0106 -0.8695 4.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7031 -1.7406 5.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -0.9079 2.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 -3.6681 2.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0242 -1.2461 2.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6877 -0.2767 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 0.9941 0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6460 1.0938 -0.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7598 2.5963 -0.6543 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4974 2.8775 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9046 2.2895 -3.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2946 2.9981 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 1.7963 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3815 3.2015 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5306 0.7539 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -1.4687 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -2.5441 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -1.9010 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2188 2.5880 -2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9066 -0.1799 -1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3271 -0.6825 -2.4180 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7223 -2.1198 -2.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7163 -2.2214 -1.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8603 -1.2397 -1.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3368 0.1216 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4823 0.0357 -2.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8274 -1.7005 -2.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0758 -1.9337 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2162 -2.6606 -3.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7629 -3.7953 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 -1.5820 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 -2.9977 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1644 -1.4648 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8671 -0.0599 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2838 0.3940 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6997 2.0635 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5309 3.5317 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 3.5893 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 1.9403 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5691 1.7511 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0389 3.7769 4.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1966 0.7592 3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4606 1.0376 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5045 1.6467 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6463 2.9684 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5202 2.9669 5.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8115 0.8837 5.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1600 1.6313 4.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 0.1819 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -0.2181 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 1.8946 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 0.8254 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 1.7588 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 0.8374 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -0.5410 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.1734 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -1.8530 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -1.0839 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -3.4732 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -3.2317 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -3.4852 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -2.8591 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -1.3451 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 -1.2812 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -2.8125 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 0.3098 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 0.6496 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 1.8648 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6517 1.8113 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 1.0546 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 1.0810 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 2.3890 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 2.4413 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 3.7241 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 2.1929 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 3.1703 -4.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.3805 -5.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 3.8250 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 0.9843 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 0.3946 -4.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -1.2483 -3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 0.1496 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 -2.6610 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -2.7023 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -2.8243 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -0.8299 -3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -1.1601 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 0.4672 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -2.4637 -4.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7420 -2.1013 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2679 0.3341 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2358 -2.3909 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5999 -2.6587 3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -2.4532 3.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 0.0417 4.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 -0.6818 5.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0728 -2.3433 6.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 -4.1231 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7447 -0.8645 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 1.4628 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9477 0.5396 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5581 2.6060 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 4.0006 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0976 2.8090 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9986 3.5064 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1440 3.6048 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2398 4.1968 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3995 0.4241 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 -2.3346 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -3.5480 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -2.5818 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -1.0304 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 -2.5838 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -2.5142 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7509 2.1858 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5527 -0.5182 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8114 -2.6978 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1445 -3.2440 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3376 -1.1193 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8535 0.6540 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 0.7353 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6067 -2.0978 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7075 -1.9322 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4679 -3.6145 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3865 -4.1245 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 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 13 16 1 0 12 17 1 0 11 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 6 44 48 1 0 43 49 1 1 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 55 60 1 0 54 61 1 0 53 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 65 68 1 0 68 69 1 0 65 70 1 1 64 71 1 0 27 72 1 0 72 73 1 0 72 74 1 0 6 75 1 0 5 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 80 83 1 0 79 84 1 0 78 85 1 0 2 86 1 0 20 4 1 0 72 22 1 0 82 77 1 0 15 10 1 0 32 25 1 0 46 35 1 0 59 52 1 0 69 63 1 0 46 30 1 0 43 36 1 0 1 87 1 0 1 88 1 0 1 89 1 0 4 90 1 1 5 91 1 6 6 92 1 1 7 93 1 6 8 94 1 0 8 95 1 0 10 96 1 6 11 97 1 1 12 98 1 1 13 99 1 6 14100 1 0 14101 1 0 16102 1 0 17103 1 0 18104 1 0 20105 1 6 22106 1 6 23107 1 0 23108 1 0 24109 1 0 24110 1 0 26111 1 0 26112 1 0 26113 1 0 27114 1 6 28115 1 0 28116 1 0 29117 1 0 29118 1 0 31119 1 0 31120 1 0 31121 1 0 32122 1 6 33123 1 0 33124 1 0 34125 1 0 36126 1 1 37127 1 0 37128 1 0 39129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 44139 1 6 45140 1 0 45141 1 0 47142 1 0 47143 1 0 47144 1 0 48145 1 0 52146 1 6 53147 1 1 54148 1 6 55149 1 1 56150 1 1 57151 1 0 57152 1 0 58153 1 0 60154 1 0 61155 1 0 63156 1 1 64157 1 6 66158 1 0 66159 1 0 67160 1 0 68161 1 0 68162 1 0 70163 1 0 71164 1 0 73165 1 0 73166 1 0 73167 1 0 74168 1 0 74169 1 0 74170 1 0 75171 1 0 77172 1 6 78173 1 1 79174 1 1 80175 1 1 81176 1 0 81177 1 0 83178 1 0 84179 1 0 85180 1 0 86181 1 0 M END

Standard InCHIKey	MEOJUIFNOCVHMQ-FQUVNWGASA-N
Standard InCHI	InChI=1S/C59H95NO26/c1-25(63)60-36-44(84-49-43(73)38(68)29(65)21-78-49)40(70)31(22-79-48-42(72)37(67)28(64)20-77-48)82-47(36)83-35-12-13-55(6)32(54(35,4)5)11-14-56(7)33(55)10-9-26-27-17-53(2,3)15-16-59(27,34(66)18-57(26,56)8)52(75)86-50-45(41(71)39(69)30(19-61)81-50)85-51-46(74)58(76,23-62)24-80-51/h9,27-51,61-62,64-74,76H,10-24H2,1-8H3,(H,60,63)/t27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,55-,56+,57+,58+,59+/m0/s1
SMILES	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4([C@@H](C[C@@]32C)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@](CO)(CO2)O)O)C1(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1233.61	Volume:	1175.088 ? Van der Waals volume.
Dense:	1.05	LogP:	0.282 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.061 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.268 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	57.0
TPSA:	425.18 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	15.0	Rings:	10.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.028	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.471	Fsp³:	0.932
MCE-18:	218.982 ? 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:	0.727	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? 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:	0.067	Promiscuous compounds:	0.292

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.481	MDCK Permeability:	-5.066
Pgp-inhibitor:	0.0	Pgp-substrate:	0.837
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):	0.963
20% Bioavailability (F20%):	0.885	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	MRP1:	0.004
Plasma Protein Binding (PPB):	62.125%	Volume Distribution (VD):	-0.375
Fu:	25.219% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.003
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:	0.98	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.246
HLM stability:	0.953 ? 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):

-0.446

Half-life (T1/2):

3.5

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.995	Drug-induced Liver Injury (DILI):	0.99
AMES Toxicity:	0.994	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.109	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.655	Drug-induced Nephrotoxicity:	0.992
Genotoxicity:	0.966	RPMI-8226 Immunitoxicity:	0.27
A549 Cytotoxicity:	0.959	Hek293 Cytotoxicity:	0.682
BCF:	0.856 ? 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:	3.726 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.751 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.572 ? 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
NPO12551	Entada pursaetha	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16124758]
NPO12551	Entada pursaetha	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12551	Entada pursaetha	Species	Fabaceae	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	2

Activity Type	# Activity
Cell line	2

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
NPT393	Cell line	HCT-116	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[16124758]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[16124758]

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 NPC482010 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	23005
0.1-0.2	23344
0.2-0.3	2528
0.3-0.4	519
0.4-0.5	306
0.5-0.6	123
0.6-0.7	18
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
0.8667	High Similarity	NPC482011
0.8049	Intermediate Similarity	NPC482012
0.6972	Remote Similarity	NPC475584
0.6972	Remote Similarity	NPC475152
0.6746	Remote Similarity	NPC123522
0.6591	Remote Similarity	NPC470876
0.6449	Remote Similarity	NPC489209
0.6429	Remote Similarity	NPC104137
0.6429	Remote Similarity	NPC26626
0.6408	Remote Similarity	NPC489208
0.6286	Remote Similarity	NPC8524
0.625	Remote Similarity	NPC476113
0.6241	Remote Similarity	NPC33012
0.6186	Remote Similarity	NPC1046
0.6149	Remote Similarity	NPC475394
0.6129	Remote Similarity	NPC164389
0.609	Remote Similarity	NPC283417
0.609	Remote Similarity	NPC200049
0.6087	Remote Similarity	NPC309223
0.6	Remote Similarity	NPC85154
0.5954	Remote Similarity	NPC172365
0.5923	Remote Similarity	NPC207738
0.5912	Remote Similarity	NPC13998
0.5912	Remote Similarity	NPC286457
0.5891	Remote Similarity	NPC481079
0.5887	Remote Similarity	NPC220160
0.5887	Remote Similarity	NPC469946
0.5878	Remote Similarity	NPC210729
0.5878	Remote Similarity	NPC82931
0.5873	Remote Similarity	NPC488526
0.5859	Remote Similarity	NPC64715
0.585	Remote Similarity	NPC475177
0.5804	Remote Similarity	NPC102505
0.5804	Remote Similarity	NPC488514
0.5789	Remote Similarity	NPC475892
0.5789	Remote Similarity	NPC610204
0.5767	Remote Similarity	NPC475527
0.5766	Remote Similarity	NPC4749
0.5745	Remote Similarity	NPC302543
0.5714	Remote Similarity	NPC185466
0.5705	Remote Similarity	NPC488618
0.5669	Remote Similarity	NPC30289
0.5662	Remote Similarity	NPC603137
0.5646	Remote Similarity	NPC480421
0.5639	Remote Similarity	NPC11242
0.5634	Remote Similarity	NPC144644
0.5634	Remote Similarity	NPC170407
0.56	Remote Similarity	NPC480420
0.5597	Remote Similarity	NPC113620
0.5592	Remote Similarity	NPC329893
0.5586	Remote Similarity	NPC68767
0.557	Remote Similarity	NPC23020
0.557	Remote Similarity	NPC488619
0.5548	Remote Similarity	NPC153673
0.5528	Remote Similarity	NPC100612
0.5524	Remote Similarity	NPC37860
0.5522	Remote Similarity	NPC815
0.5504	Remote Similarity	NPC305267
0.5494	Remote Similarity	NPC488620
0.5489	Remote Similarity	NPC69811
0.5479	Remote Similarity	NPC293031
0.5462	Remote Similarity	NPC105800
0.5461	Remote Similarity	NPC473645
0.5461	Remote Similarity	NPC473452
0.5448	Remote Similarity	NPC31838
0.5448	Remote Similarity	NPC142151
0.5442	Remote Similarity	NPC110385
0.5442	Remote Similarity	NPC51099
0.5441	Remote Similarity	NPC610461
0.5436	Remote Similarity	NPC275225
0.5426	Remote Similarity	NPC117714
0.5425	Remote Similarity	NPC484831
0.5425	Remote Similarity	NPC484830
0.542	Remote Similarity	NPC297263
0.5414	Remote Similarity	NPC606145
0.5396	Remote Similarity	NPC475140
0.5394	Remote Similarity	NPC265699
0.5391	Remote Similarity	NPC213674
0.539	Remote Similarity	NPC21691
0.5385	Remote Similarity	NPC232237
0.5379	Remote Similarity	NPC70809
0.5375	Remote Similarity	NPC475444
0.5375	Remote Similarity	NPC473679
0.5352	Remote Similarity	NPC480418
0.535	Remote Similarity	NPC300655
0.535	Remote Similarity	NPC13989
0.535	Remote Similarity	NPC196874
0.5344	Remote Similarity	NPC63159
0.5342	Remote Similarity	NPC267694
0.5333	Remote Similarity	NPC609281
0.5328	Remote Similarity	NPC607904
0.5325	Remote Similarity	NPC174336
0.5324	Remote Similarity	NPC123199
0.5315	Remote Similarity	NPC475514
0.5302	Remote Similarity	NPC480422
0.5301	Remote Similarity	NPC475599
0.5299	Remote Similarity	NPC301449
0.5299	Remote Similarity	NPC601290
0.5286	Remote Similarity	NPC480423
0.5282	Remote Similarity	NPC473386
0.5276	Remote Similarity	NPC472270
0.5276	Remote Similarity	NPC112492
0.5259	Remote Similarity	NPC160452
0.525	Remote Similarity	NPC478559
0.525	Remote Similarity	NPC478560
0.5248	Remote Similarity	NPC471577
0.5223	Remote Similarity	NPC484829
0.5221	Remote Similarity	NPC481078
0.5217	Remote Similarity	NPC222951
0.5203	Remote Similarity	NPC250247
0.5202	Remote Similarity	NPC187497
0.5196	Remote Similarity	NPC475649
0.5194	Remote Similarity	NPC488561
0.519	Remote Similarity	NPC233223
0.519	Remote Similarity	NPC183816
0.519	Remote Similarity	NPC43589
0.5188	Remote Similarity	NPC123796
0.5185	Remote Similarity	NPC291903
0.5185	Remote Similarity	NPC75318
0.5175	Remote Similarity	NPC57484
0.5154	Remote Similarity	NPC263756
0.5149	Remote Similarity	NPC302887
0.5127	Remote Similarity	NPC329878
0.5109	Remote Similarity	NPC475345
0.5109	Remote Similarity	NPC187290
0.5106	Remote Similarity	NPC135904
0.5072	Remote Similarity	NPC606553
0.5071	Remote Similarity	NPC79643
0.5062	Remote Similarity	NPC311178
0.5061	Remote Similarity	NPC482013
0.5038	Remote Similarity	NPC76497
0.5036	Remote Similarity	NPC295823
0.5036	Remote Similarity	NPC174720
0.5036	Remote Similarity	NPC475467
0.5036	Remote Similarity	NPC288205
0.5036	Remote Similarity	NPC51465
0.5035	Remote Similarity	NPC25663
0.5035	Remote Similarity	NPC243680
0.5034	Remote Similarity	NPC265841
0.5034	Remote Similarity	NPC236638
0.5034	Remote Similarity	NPC294453
0.5034	Remote Similarity	NPC481081
0.503	Remote Similarity	NPC322904

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC482010 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6910
0.1-0.2	2195
0.2-0.3	42
0.3-0.4	3
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