NPASS Compound

Natural Product: NPC256909

Natural Product ID	NPC256909
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XFQHPZLNJGZIIH-DELHDUSRSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	3081325
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 181190 0 0 0 0 0 0 0 0999 V2000 10.6168 3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 3.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 4.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 2.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 0.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 -3.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 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 4.7181 -5.2176 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 2.1595 -4.7665 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 0.7500 1.2990 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 0.0000 2.5981 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 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.7942 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 -0.4895 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -2.3251 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 -0.6595 -8.6232 0.0000 O 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 4.9786 -11.5776 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 6.3882 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -7.6590 0.0000 C 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 6.3882 -9.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -10.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -7.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -9.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 0.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 3.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 5.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 5.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1298 4.4803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1037 1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 4.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 5.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 4.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 1.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 1.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -0.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4356 -2.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 -5.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6844 -3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 -3.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -3.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 -2.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -5.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 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 0.9200 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 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 2.7580 -0.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 2.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 2.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 3.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -1.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 3.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 4.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 3.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 6.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 8.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 6.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 12.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 11.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 10.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 10.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 11.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 8.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 9.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 10.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 7.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 8.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 4.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 5.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 2.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 3.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 4.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 5.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 2.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -3.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -3.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -0.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -3.8023 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 5.2131 -7.1417 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 3.8947 -11.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -10.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -10.4727 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 -0.9200 -7.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -11.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -12.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9983 -10.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -6.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 -3.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -4.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4356 -7.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1233 -9.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 -10.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 -7.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 -11.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3256 -10.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0554 -8.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -4.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2270 -3.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6688 0.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 4.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 6.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 6.9893 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 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 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 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 6 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 1 45 50 1 6 50 51 2 0 50 52 1 0 29 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 19 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 59 68 1 0 18 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 73 78 1 0 72 79 1 0 71 80 1 0 11 81 1 0 10 82 1 0 5 83 1 0 4 84 1 0 3 85 1 0 7 2 1 0 15 9 1 0 22 17 1 0 53 24 1 0 65 58 1 0 77 70 1 0 34 27 1 0 48 37 1 0 48 32 1 0 45 38 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 1 3 90 1 6 4 91 1 1 5 92 1 1 6 93 1 6 9 94 1 1 10 95 1 1 11 96 1 6 12 97 1 1 13 98 1 0 13 99 1 0 13100 1 0 15101 1 6 17102 1 1 18103 1 6 19104 1 6 20105 1 0 20106 1 0 22107 1 6 24108 1 1 25109 1 0 25110 1 0 26111 1 0 26112 1 0 28113 1 0 28114 1 0 28115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 33121 1 0 33122 1 0 33123 1 0 34124 1 1 35125 1 0 35126 1 0 36127 1 0 38128 1 1 39129 1 0 39130 1 0 41131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 49145 1 0 49146 1 0 49147 1 0 52148 1 0 54149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 58155 1 6 59156 1 1 60157 1 6 61158 1 1 62159 1 6 63160 1 0 63161 1 0 64162 1 0 66163 1 0 67164 1 0 68165 1 0 70166 1 1 71167 1 1 72168 1 6 73169 1 1 74170 1 6 75171 1 0 75172 1 0 76173 1 0 78174 1 0 79175 1 0 80176 1 0 81177 1 0 82178 1 0 83179 1 0 84180 1 0 85181 1 0 M END

Standard InCHIKey	XFQHPZLNJGZIIH-DELHDUSRSA-N
Standard InCHI	InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)48(77-24)84-46-41(70)35(64)25(2)78-52(46)85-47-45(83-50-44(73)40(69)37(66)29(21-61)80-50)30(81-49-43(72)39(68)36(65)28(20-60)79-49)22-76-51(47)82-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,53(74)75)18-16-57(26,58)7/h9,24-25,27-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,25-,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-,55-,56?,57+,58+,59-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1220.62	Volume:	1166.728 ? Van der Waals volume.
Dense:	1.046	LogP:	-0.231 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.908 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.075 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	57.0
TPSA:	412.82 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	15.0	Rings:	10.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.066	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.251	Fsp³:	0.949
MCE-18:	217.043 ? 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:	0.786	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:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.347	Promiscuous compounds:	0.132

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.05	MDCK Permeability:	-5.123
Pgp-inhibitor:	0.0	Pgp-substrate:	0.695
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):	0.182
20% Bioavailability (F20%):	0.023	30% Bioavailability (F30%):	0.951
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.233
Plasma Protein Binding (PPB):	66.518%	Volume Distribution (VD):	-0.308
Fu:	20.901% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.001	CYP3A4-substrate:	0.001
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.099
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):

-0.856

Half-life (T1/2):

4.938

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.677	Drug-induced Liver Injury (DILI):	0.98
AMES Toxicity:	0.903	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.48	Drug-induced Nephrotoxicity:	0.992
Genotoxicity:	0.042	RPMI-8226 Immunitoxicity:	0.241
A549 Cytotoxicity:	0.573	Hek293 Cytotoxicity:	0.205
BCF:	0.977 ? 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:	3.46 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.949 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.887 ? 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
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8516	Dipsacus asperoides	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8516	Dipsacus asperoides	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8516	Dipsacus asperoides	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8516	Dipsacus asperoides	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8516	Dipsacus asperoides	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8516	Dipsacus asperoides	Species	Caprifoliaceae	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

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

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 NPC256909 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	23473
0.1-0.2	22088
0.2-0.3	2836
0.3-0.4	957
0.4-0.5	375
0.5-0.6	75
0.6-0.7	31
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8137	Intermediate Similarity	NPC139044
0.8061	Intermediate Similarity	NPC12288
0.7624	Intermediate Similarity	NPC174679
0.7624	Intermediate Similarity	NPC279554
0.7624	Intermediate Similarity	NPC59804
0.7547	Intermediate Similarity	NPC257468
0.7453	Intermediate Similarity	NPC471383
0.7451	Intermediate Similarity	NPC25605
0.7339	Intermediate Similarity	NPC323359
0.7248	Intermediate Similarity	NPC276093
0.7157	Intermediate Similarity	NPC164194
0.7113	Intermediate Similarity	NPC204407
0.7048	Intermediate Similarity	NPC127056
0.7043	Intermediate Similarity	NPC323341
0.7019	Intermediate Similarity	NPC136877
0.6952	Remote Similarity	NPC56713
0.6789	Remote Similarity	NPC114304
0.6752	Remote Similarity	NPC133818
0.6726	Remote Similarity	NPC324875
0.6726	Remote Similarity	NPC292677
0.6667	Remote Similarity	NPC488564
0.6667	Remote Similarity	NPC270667
0.6667	Remote Similarity	NPC472949
0.6667	Remote Similarity	NPC488561
0.6585	Remote Similarity	NPC471385
0.6555	Remote Similarity	NPC166422
0.6538	Remote Similarity	NPC473538
0.6535	Remote Similarity	NPC606107
0.6446	Remote Similarity	NPC54636
0.6417	Remote Similarity	NPC219180
0.6306	Remote Similarity	NPC22956
0.6281	Remote Similarity	NPC251263
0.6273	Remote Similarity	NPC109079
0.6218	Remote Similarity	NPC476992
0.6214	Remote Similarity	NPC28198
0.6214	Remote Similarity	NPC476123
0.614	Remote Similarity	NPC104400
0.614	Remote Similarity	NPC10320
0.6134	Remote Similarity	NPC62725
0.6121	Remote Similarity	NPC79718
0.6121	Remote Similarity	NPC119794
0.6106	Remote Similarity	NPC469945
0.6075	Remote Similarity	NPC284807
0.6018	Remote Similarity	NPC80843
0.6	Remote Similarity	NPC180550
0.6	Remote Similarity	NPC35405
0.5966	Remote Similarity	NPC488209
0.595	Remote Similarity	NPC288205
0.595	Remote Similarity	NPC51465
0.5938	Remote Similarity	NPC161717
0.5897	Remote Similarity	NPC481082
0.5897	Remote Similarity	NPC164419
0.5862	Remote Similarity	NPC473383
0.5841	Remote Similarity	NPC114441
0.5833	Remote Similarity	NPC187618
0.5798	Remote Similarity	NPC114692
0.5785	Remote Similarity	NPC475486
0.5772	Remote Similarity	NPC313110
0.5763	Remote Similarity	NPC131469
0.5755	Remote Similarity	NPC57362
0.5726	Remote Similarity	NPC151543
0.5714	Remote Similarity	NPC95437
0.5702	Remote Similarity	NPC120116
0.5676	Remote Similarity	NPC475611
0.5667	Remote Similarity	NPC236657
0.5645	Remote Similarity	NPC473824
0.561	Remote Similarity	NPC480939
0.561	Remote Similarity	NPC280941
0.561	Remote Similarity	NPC235772
0.5607	Remote Similarity	NPC283849
0.5556	Remote Similarity	NPC471384
0.5546	Remote Similarity	NPC162574
0.5505	Remote Similarity	NPC31839
0.5455	Remote Similarity	NPC100383
0.5446	Remote Similarity	NPC191410
0.5424	Remote Similarity	NPC240734
0.5417	Remote Similarity	NPC118440
0.5378	Remote Similarity	NPC309714
0.5372	Remote Similarity	NPC73829
0.5372	Remote Similarity	NPC475504
0.5366	Remote Similarity	NPC218954
0.5364	Remote Similarity	NPC286347
0.5357	Remote Similarity	NPC475633
0.5328	Remote Similarity	NPC486563
0.5328	Remote Similarity	NPC488515
0.5317	Remote Similarity	NPC475119
0.5294	Remote Similarity	NPC112352
0.5263	Remote Similarity	NPC475472
0.5246	Remote Similarity	NPC123796
0.5242	Remote Similarity	NPC291903
0.5227	Remote Similarity	NPC484061
0.5227	Remote Similarity	NPC484062
0.5224	Remote Similarity	NPC293330
0.5221	Remote Similarity	NPC294112
0.5217	Remote Similarity	NPC127853
0.5185	Remote Similarity	NPC111466
0.5182	Remote Similarity	NPC488212
0.5152	Remote Similarity	NPC488211
0.5126	Remote Similarity	NPC6377
0.5126	Remote Similarity	NPC208381
0.512	Remote Similarity	NPC486564
0.5115	Remote Similarity	NPC100639
0.5115	Remote Similarity	NPC471550
0.5115	Remote Similarity	NPC475140
0.5111	Remote Similarity	NPC65105
0.5111	Remote Similarity	NPC484059
0.5111	Remote Similarity	NPC484060
0.5085	Remote Similarity	NPC108748
0.5082	Remote Similarity	NPC251768
0.5081	Remote Similarity	NPC302887
0.5081	Remote Similarity	NPC484832
0.5072	Remote Similarity	NPC484063
0.5072	Remote Similarity	NPC484064
0.5042	Remote Similarity	NPC480424
0.5041	Remote Similarity	NPC192791
0.504	Remote Similarity	NPC37134
0.504	Remote Similarity	NPC78034
0.5039	Remote Similarity	NPC76972
0.5039	Remote Similarity	NPC469782
0.5039	Remote Similarity	NPC204414
0.5037	Remote Similarity	NPC258617

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC256909 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6947
0.1-0.2	2146
0.2-0.3	50
0.3-0.4	7
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