NPASS Compound

Natural Product: NPC478725

Natural Product ID	NPC478725
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZDSCMHPEWOPANQ-TXECYITHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44583808
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 2D 211216 0 0 0 0 0 0 0 0999 V2000 -15.9040 0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4945 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0849 -0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6754 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2658 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8563 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4468 -2.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 -3.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -2.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1277 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 9.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 11.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 12.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 9.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -8.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -10.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -8.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -11.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -13.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -13.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -14.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -14.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 -15.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -11.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -12.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 -10.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -13.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -15.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -13.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6031 -13.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3863 -14.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -9.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 -9.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -9.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5372 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -6.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 -3.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 -6.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 -7.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1968 -9.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5477 -10.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3135 0.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4170 -0.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3910 1.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0075 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9814 1.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5719 0.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5979 -2.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1623 0.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1884 -2.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6278 -2.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4451 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0652 -0.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3693 -3.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2900 -1.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9598 -4.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 -1.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -4.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -2.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -5.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -6.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -3.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -7.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -5.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 -4.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -2.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -3.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 1.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -0.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 2.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 -1.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -1.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -3.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 -2.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -2.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4317 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4235 -2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5747 -0.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1718 -1.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3581 1.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9029 0.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4720 3.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4720 2.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9029 5.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3581 4.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7194 6.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5747 5.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 8.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2165 7.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 8.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 8.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 8.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 9.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 7.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0909 10.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 8.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 11.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 9.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 12.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 10.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 13.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 11.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 13.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 7.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 2.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 4.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 7.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 8.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 7.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 10.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 6.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 4.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -6.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 -7.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -10.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -11.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -10.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -8.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -10.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -7.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -15.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -12.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -13.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -16.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -16.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -17.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -14.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -13.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1696 -16.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 -15.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 -15.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0474 -11.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -12.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0416 -14.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -11.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -15.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -7.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 -10.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 -10.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 -9.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1968 -6.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0040 -5.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 -5.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4153 -2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0958 -7.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4572 -11.4613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -11.4613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -8.1912 0.0000 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 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 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 32 33 2 0 32 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 40 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 0 47 48 1 0 43 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 53 58 1 0 52 59 1 0 51 60 1 0 17 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 65 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 64 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 80 82 1 0 63 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 88 91 1 0 87 92 1 0 86 93 1 0 85 94 1 0 16 95 1 0 21 15 1 0 29 23 1 0 57 50 1 0 68 62 1 0 91 84 1 0 60 27 1 0 1 96 1 0 1 97 1 0 1 98 1 0 2 99 1 0 2100 1 0 3101 1 0 3102 1 0 4103 1 0 4104 1 0 5105 1 0 5106 1 0 6107 1 0 6108 1 0 7109 1 0 7110 1 0 8111 1 0 8112 1 0 9113 1 0 9114 1 0 10115 1 0 10116 1 0 11117 1 0 11118 1 0 15119 1 6 16120 1 6 17121 1 1 18122 1 6 19123 1 0 19124 1 0 19125 1 0 21126 1 1 23127 1 1 24128 1 6 25129 1 0 25130 1 0 25131 1 0 27132 1 6 28133 1 6 29134 1 6 30135 1 0 34136 1 0 34137 1 0 35138 1 0 35139 1 0 36140 1 0 36141 1 0 37142 1 0 37143 1 0 38144 1 0 38145 1 0 39146 1 0 39147 1 0 40148 1 0 40149 1 0 41150 1 0 41151 1 0 42152 1 0 42153 1 0 43154 1 0 44155 1 0 44156 1 0 45157 1 0 45158 1 0 46159 1 0 46160 1 0 47161 1 0 47162 1 0 48163 1 0 48164 1 0 48165 1 0 50166 1 1 51167 1 6 52168 1 1 53169 1 6 54170 1 1 55171 1 0 55172 1 0 56173 1 0 58174 1 0 59175 1 0 62176 1 6 63177 1 1 64178 1 1 65179 1 6 66180 1 1 67181 1 0 67182 1 0 67183 1 0 72184 1 0 72185 1 0 73186 1 0 73187 1 0 74188 1 0 74189 1 0 74190 1 0 78191 1 0 79192 1 0 79193 1 0 79194 1 0 80195 1 0 81196 1 0 81197 1 0 81198 1 0 82199 1 0 84200 1 6 85201 1 6 86202 1 1 87203 1 6 88204 1 1 89205 1 0 89206 1 0 90207 1 0 92208 1 0 93209 1 0 94210 1 0 95211 1 0 M END

Standard InCHIKey	ZDSCMHPEWOPANQ-TXECYITHSA-N
Standard InCHI	InChI=1S/C67H116O28/c1-9-12-14-15-16-17-20-23-27-32-45(72)89-58-53(80)55(93-67-61(95-63-51(78)49(76)47(74)42(34-68)86-63)60(91-62(81)36(4)37(5)70)56(40(8)84-67)88-44(71)29-11-3)39(7)82-64(58)92-54-38(6)83-65-59(52(54)79)90-46(73)33-28-24-21-18-19-22-26-31-41(30-25-13-10-2)85-66-57(94-65)50(77)48(75)43(35-69)87-66/h36-43,47-61,63-70,74-80H,9-35H2,1-8H3/t36?,37?,38-,39-,40-,41?,42+,43+,47+,48+,49-,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64-,65+,66+,67-/m0/s1
SMILES	CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCCC(CCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)CCC)OC(=O)C(C)C(C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1368.77	Volume:	1351.629 ? Van der Waals volume.
Dense:	1.013	LogP:	4.341 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.502 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.08 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	32.0	Rigid Bonds:	50.0
TPSA:	399.8 ? Topological Polar Surface Area.	H-Bond Acceptor:	28.0
H-Bond Donor:	10.0	Rings:	6.0
Heavy Atoms:	28.0

MedChem Properties

QED Drug-Likeness Score:	0.029	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.686	Fsp³:	0.94
MCE-18:	126.923 ? 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:	0.998	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.485	Promiscuous compounds:	0.132

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.554	MDCK Permeability:	-5.01
Pgp-inhibitor:	0.0	Pgp-substrate:	0.915
PAMPA:	0.996 ? 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):	0.074
20% Bioavailability (F20%):	0.0	30% Bioavailability (F30%):	0.955
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.982
Plasma Protein Binding (PPB):	93.699%	Volume Distribution (VD):	-0.194
Fu:	5.186% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.933

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.997 ? 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):

0.445

Half-life (T1/2):

3.572

ADMET: Toxicity

hERG Blockers:	0.015	hERG Blockers (10um):	0.048
Human Hepatotoxicity (H-HT):	0.432	Drug-induced Liver Injury (DILI):	0.964
AMES Toxicity:	0.101	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.282	Drug-induced Nephrotoxicity:	0.949
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.406
A549 Cytotoxicity:	0.985	Hek293 Cytotoxicity:	0.125
BCF:	0.29 ? 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:	4.322 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.338 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.658 ? 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
NPO496	Ipomoea arborescens	Species	Convolvulaceae	Eukaryota	Roots	n.a.	n.a.	PMID[16792407]
NPO496	Ipomoea arborescens	Species	Convolvulaceae	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
ED50	3

Activity Type	# Activity
Cell line	2
Non-molecular	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
NPT148	Cell line	HCT-15	Homo sapiens	ED50	>	5.0	ug ml-1	PMID[16792407]
NPT382	Cell line	OVCAR-5	Homo sapiens	ED50	>	5.0	ug ml-1	PMID[16792407]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	>	5.0	ug ml-1	PMID[16792407]

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 NPC478725 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	22916
0.1-0.2	22862
0.2-0.3	3660
0.3-0.4	275
0.4-0.5	37
0.5-0.6	66
0.6-0.7	28
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.96	High Similarity	NPC478723
0.96	High Similarity	NPC478724
0.9351	High Similarity	NPC478726
0.8554	High Similarity	NPC478728
0.8452	Intermediate Similarity	NPC478727
0.825	Intermediate Similarity	NPC478722
0.7654	Intermediate Similarity	NPC477332
0.7179	Intermediate Similarity	NPC478729
0.7059	Intermediate Similarity	NPC109887
0.7037	Intermediate Similarity	NPC477330
0.6966	Remote Similarity	NPC184915
0.6966	Remote Similarity	NPC224953
0.6829	Remote Similarity	NPC477328
0.6824	Remote Similarity	NPC477331
0.6813	Remote Similarity	NPC44782
0.6747	Remote Similarity	NPC477329
0.6667	Remote Similarity	NPC238056
0.6628	Remote Similarity	NPC89843
0.6517	Remote Similarity	NPC297768
0.6395	Remote Similarity	NPC22742
0.6395	Remote Similarity	NPC477346
0.6386	Remote Similarity	NPC477350
0.6344	Remote Similarity	NPC472200
0.6264	Remote Similarity	NPC119583
0.6222	Remote Similarity	NPC146992
0.6222	Remote Similarity	NPC85759
0.6207	Remote Similarity	NPC477349
0.619	Remote Similarity	NPC600940
0.618	Remote Similarity	NPC477344
0.617	Remote Similarity	NPC163409
0.6129	Remote Similarity	NPC169345
0.6129	Remote Similarity	NPC115013
0.6087	Remote Similarity	NPC294748
0.6067	Remote Similarity	NPC478734
0.6022	Remote Similarity	NPC483170
0.6019	Remote Similarity	NPC290276
0.6	Remote Similarity	NPC600446
0.6	Remote Similarity	NPC605013
0.5934	Remote Similarity	NPC478733
0.5882	Remote Similarity	NPC28069
0.5882	Remote Similarity	NPC77651
0.5872	Remote Similarity	NPC471024
0.5851	Remote Similarity	NPC238264
0.5851	Remote Similarity	NPC477345
0.5824	Remote Similarity	NPC477326
0.5778	Remote Similarity	NPC604005
0.5778	Remote Similarity	NPC605014
0.5773	Remote Similarity	NPC269318
0.5755	Remote Similarity	NPC471025
0.5745	Remote Similarity	NPC472204
0.5745	Remote Similarity	NPC186992
0.5729	Remote Similarity	NPC183888
0.5729	Remote Similarity	NPC259294
0.5729	Remote Similarity	NPC126685
0.57	Remote Similarity	NPC475241
0.566	Remote Similarity	NPC610996
0.5652	Remote Similarity	NPC479059
0.5638	Remote Similarity	NPC173328
0.5625	Remote Similarity	NPC477317
0.5625	Remote Similarity	NPC477318
0.5579	Remote Similarity	NPC478730
0.5556	Remote Similarity	NPC600721
0.5556	Remote Similarity	NPC605872
0.5545	Remote Similarity	NPC471026
0.5532	Remote Similarity	NPC479061
0.5532	Remote Similarity	NPC60849
0.5484	Remote Similarity	NPC216883
0.5474	Remote Similarity	NPC479060
0.5464	Remote Similarity	NPC478732
0.5464	Remote Similarity	NPC478731
0.5455	Remote Similarity	NPC477347
0.5455	Remote Similarity	NPC610997
0.5444	Remote Similarity	NPC281563
0.5421	Remote Similarity	NPC10883
0.5408	Remote Similarity	NPC479057
0.5408	Remote Similarity	NPC475270
0.5408	Remote Similarity	NPC475327
0.5402	Remote Similarity	NPC606819
0.5385	Remote Similarity	NPC147032
0.5361	Remote Similarity	NPC476087
0.5361	Remote Similarity	NPC475667
0.5319	Remote Similarity	NPC158302
0.5312	Remote Similarity	NPC472205
0.5312	Remote Similarity	NPC476781
0.53	Remote Similarity	NPC476066
0.5256	Remote Similarity	NPC206823
0.5222	Remote Similarity	NPC475425
0.5222	Remote Similarity	NPC146380
0.5208	Remote Similarity	NPC267592
0.52	Remote Similarity	NPC475525
0.52	Remote Similarity	NPC475540
0.5196	Remote Similarity	NPC473605
0.5196	Remote Similarity	NPC475375
0.5161	Remote Similarity	NPC113745
0.5161	Remote Similarity	NPC477320
0.5161	Remote Similarity	NPC477323
0.5161	Remote Similarity	NPC477325
0.5161	Remote Similarity	NPC609436
0.5155	Remote Similarity	NPC477319
0.5138	Remote Similarity	NPC611287
0.5102	Remote Similarity	NPC143421
0.5102	Remote Similarity	NPC307400
0.5102	Remote Similarity	NPC27289
0.5098	Remote Similarity	NPC475164

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478725 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7301
0.1-0.2	1754
0.2-0.3	91
0.3-0.4	4
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