NPASS Compound

Natural Product: NPC98656

Natural Product ID	NPC98656
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UVYVLBIGDKGWPX-PWCHPZKCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	52931434
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 177187 0 0 0 0 0 0 0 0999 V2000 14.5367 -3.2878 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0819 -1.9400 -0.5244 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5259 -1.9637 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0780 -2.4001 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2501 -1.6071 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1853 -0.7565 0.6088 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7647 0.5463 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1969 -0.5751 -0.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4508 -1.7650 -1.3979 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1265 -2.5529 -1.4151 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1597 -1.4440 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7568 -1.8143 -0.8683 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1250 -2.5651 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -2.7923 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 -1.4952 -1.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4696 -1.6042 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.2470 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4418 0.6607 -0.5191 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9267 0.6938 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -0.6903 -0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2831 -1.4198 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -0.5033 -0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5983 0.5321 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 0.7011 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -0.6555 -0.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5794 -1.2316 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 1.9317 -0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -0.1105 -1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 0.5307 -2.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1577 -0.1739 -3.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 0.5133 -3.2623 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4597 1.8813 -2.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0397 2.4540 -3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 3.8959 -3.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 4.2518 -4.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 1.9072 -2.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 2.0000 -1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 3.0742 -0.6952 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9979 2.7195 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 4.0290 0.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3279 4.8248 1.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2394 4.9336 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 5.6095 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 4.8047 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 3.7159 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 6.1291 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 3.8939 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6271 4.6234 1.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7770 3.6824 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0678 4.4267 1.5353 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9077 5.8544 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8769 6.4929 1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9281 5.5756 2.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4716 5.8517 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2833 4.4413 2.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7262 2.6778 2.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 1.7817 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 0.8205 1.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2047 -0.4633 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -1.6457 1.6611 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0179 -1.5005 2.5919 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2486 -0.1754 3.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.3395 4.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 0.9269 5.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.4604 2.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -1.5752 1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3446 -2.8045 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3802 -3.6036 1.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6448 -3.5620 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6221 -4.3897 -0.6043 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2725 -5.0037 -0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7263 -5.5943 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2203 -7.0145 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5666 -7.0460 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 -4.8720 1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 -6.0632 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8918 -3.6209 -1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6579 -4.0510 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 -0.5995 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -0.2630 -2.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -0.6824 -4.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -3.5266 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4771 -2.4874 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0096 -0.7389 -0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0674 -1.3870 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1791 -3.1912 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1446 -3.8259 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6540 -3.8877 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9614 -1.2589 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6138 -0.9962 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1030 -2.7136 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9744 -3.4994 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6955 -2.1886 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8419 -1.3169 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2226 1.3609 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4742 0.7193 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8492 0.6329 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4030 0.3954 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6951 -1.4832 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0183 -3.0042 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 -0.8074 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -2.4526 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -1.9183 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 -3.4986 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 -3.2566 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -3.5392 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -0.8823 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -2.4043 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -1.8847 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 0.1806 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 0.2608 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 1.2040 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 1.2901 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 -1.4577 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -2.4778 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.9243 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -0.0950 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 1.5143 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 0.4179 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 1.3040 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 1.2716 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0024 -0.4717 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0064 -2.2244 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 -1.2947 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 2.5042 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 0.5781 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -1.1399 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 0.5176 -4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 2.5973 -3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 1.9633 -4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 4.5442 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 4.2329 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 3.8434 -5.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 3.8682 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 2.3919 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 4.6783 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 4.4311 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 5.6171 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 6.6114 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 5.6124 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 5.3681 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 6.6403 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 5.1574 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 3.1746 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9304 3.9474 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8764 6.3973 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4393 7.4225 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4301 6.8119 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2624 5.7830 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1961 4.1998 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6663 2.3661 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 0.9994 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -0.3271 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -1.5227 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 -2.2644 3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 0.4894 3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.7975 5.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -0.9237 5.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 1.6298 4.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 -2.2844 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7298 -3.1712 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9862 -2.5562 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3931 -5.1875 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 -4.3416 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -5.6917 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -7.4351 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -7.6632 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8121 -7.8088 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 -5.7669 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2487 -2.7399 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4667 -4.3197 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0967 -1.4825 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 -0.8507 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -0.2666 -4.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -3.8884 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 -2.1709 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5382 -0.6193 -2.1768 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 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 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 18 27 1 0 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 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 42 45 1 0 41 46 1 0 40 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 39 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 70 77 1 0 69 78 1 0 59 79 1 0 31 80 1 0 30 81 1 0 10 82 1 0 9 83 1 0 5 84 1 6 84 85 1 0 85 2 1 0 83 5 1 0 25 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 75 68 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 1 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 6 94 1 1 7 95 1 0 7 96 1 0 7 97 1 0 8 98 1 6 9 99 1 6 10100 1 6 11101 1 6 12102 1 1 13103 1 0 13104 1 0 14105 1 0 14106 1 0 15107 1 6 16108 1 0 16109 1 0 17110 1 6 18111 1 1 19112 1 0 19113 1 0 21114 1 0 21115 1 0 21116 1 0 22117 1 6 23118 1 0 23119 1 0 24120 1 0 24121 1 0 26122 1 0 26123 1 0 26124 1 0 27125 1 0 29126 1 6 30127 1 0 31128 1 6 32129 1 6 33130 1 0 34131 1 0 34132 1 0 35133 1 0 38134 1 6 39135 1 0 40136 1 6 41137 1 1 42138 1 0 43139 1 0 43140 1 0 44141 1 0 46142 1 0 48143 1 6 49144 1 0 50145 1 6 51146 1 6 52147 1 0 52148 1 0 54149 1 0 55150 1 0 56151 1 0 58152 1 6 59153 1 0 60154 1 1 61155 1 1 62156 1 0 63157 1 0 63158 1 0 64159 1 0 66160 1 0 68161 1 1 69162 1 0 70163 1 1 71164 1 6 72165 1 0 73166 1 0 73167 1 0 74168 1 0 76169 1 0 77170 1 0 78171 1 0 79172 1 0 80173 1 0 81174 1 0 82175 1 0 85176 1 0 85177 1 0 M END

Standard InCHIKey	UVYVLBIGDKGWPX-PWCHPZKCSA-N
Standard InCHI	InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,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+,56-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H]([C@H]([C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3C([C@H]([C@H](C(CO)O3)O[C@H]3C([C@H]([C@@H](C(CO)O3)O)O[C@H]3C([C@H]([C@@H](CO3)O)O)O)O[C@H]3C([C@H]([C@H](C(CO)O3)O)O[C@H]3C([C@H]([C@@H](C(CO)O3)O)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1228.57	Volume:	1137.927 ? Van der Waals volume.
Dense:	1.08	LogP:	-1.126 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.16 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.864 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	60.0
TPSA:	454.67 ? Topological Polar Surface Area.	H-Bond Acceptor:	29.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	29.0

MedChem Properties

QED Drug-Likeness Score:	0.072	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.832	Fsp³:	1.0
MCE-18:	297.0 ? 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:	0.405	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.399	Promiscuous compounds:	0.005

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.03	MDCK Permeability:	-5.004
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%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.752
Plasma Protein Binding (PPB):	25.923%	Volume Distribution (VD):	-0.458
Fu:	48.197% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.997	BCRP inhibitor:	0.002
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:	1.0	CYP3A4-substrate:	0.43
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.033
HLM stability:	0.014 ? 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):

-0.694

Half-life (T1/2):

3.497

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.009
Human Hepatotoxicity (H-HT):	0.643	Drug-induced Liver Injury (DILI):	0.908
AMES Toxicity:	0.821	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.003	Skin Sensitization:	1.0
Carcinogencity:	0.021	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.086	Drug-induced Nephrotoxicity:	0.558
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.336
A549 Cytotoxicity:	0.557	Hek293 Cytotoxicity:	0.951
BCF:	0.56 ? 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:	3.058 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.762 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.416 ? 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
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s00253-012-4489-y]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/oxfordjournals.pcp.a076462]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16417304]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	branch	n.a.	PMID[17202693]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570937]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38358042]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834166]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	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 NPC98656 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	30470
0.1-0.2	16745
0.2-0.3	2207
0.3-0.4	298
0.4-0.5	62
0.5-0.6	35
0.6-0.7	30
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	Natural Product ID
0.7963	Intermediate Similarity	NPC115165
0.7931	Intermediate Similarity	NPC79900
0.7456	Intermediate Similarity	NPC470862
0.7391	Intermediate Similarity	NPC132080
0.7281	Intermediate Similarity	NPC232611
0.7248	Intermediate Similarity	NPC473601
0.713	Intermediate Similarity	NPC232037
0.7043	Intermediate Similarity	NPC473518
0.7009	Intermediate Similarity	NPC83137
0.7008	Intermediate Similarity	NPC330026
0.6911	Remote Similarity	NPC210569
0.6783	Remote Similarity	NPC97700
0.6783	Remote Similarity	NPC184617
0.6783	Remote Similarity	NPC30856
0.6777	Remote Similarity	NPC470866
0.6777	Remote Similarity	NPC470867
0.6694	Remote Similarity	NPC220836
0.6667	Remote Similarity	NPC481190
0.661	Remote Similarity	NPC470861
0.6583	Remote Similarity	NPC476112
0.6583	Remote Similarity	NPC307534
0.6452	Remote Similarity	NPC94086
0.6452	Remote Similarity	NPC473817
0.6441	Remote Similarity	NPC51520
0.6441	Remote Similarity	NPC303069
0.641	Remote Similarity	NPC151134
0.6364	Remote Similarity	NPC92710
0.6364	Remote Similarity	NPC470864
0.6357	Remote Similarity	NPC263359
0.6341	Remote Similarity	NPC31896
0.6333	Remote Similarity	NPC475625
0.6261	Remote Similarity	NPC475351
0.6198	Remote Similarity	NPC116756
0.6131	Remote Similarity	NPC329820
0.6129	Remote Similarity	NPC233433
0.6107	Remote Similarity	NPC244431
0.6077	Remote Similarity	NPC32707
0.6	Remote Similarity	NPC84111
0.6	Remote Similarity	NPC287483
0.6	Remote Similarity	NPC470865
0.5865	Remote Similarity	NPC305771
0.5865	Remote Similarity	NPC94072
0.5865	Remote Similarity	NPC169816
0.5846	Remote Similarity	NPC473505
0.5745	Remote Similarity	NPC481189
0.5704	Remote Similarity	NPC329727
0.5652	Remote Similarity	NPC206003
0.5652	Remote Similarity	NPC473610
0.5649	Remote Similarity	NPC248202
0.5645	Remote Similarity	NPC475319
0.5639	Remote Similarity	NPC15918
0.5625	Remote Similarity	NPC256983
0.56	Remote Similarity	NPC470863
0.5565	Remote Similarity	NPC250393
0.5546	Remote Similarity	NPC195297
0.5538	Remote Similarity	NPC167183
0.5532	Remote Similarity	NPC329807
0.5528	Remote Similarity	NPC51172
0.5528	Remote Similarity	NPC49032
0.5526	Remote Similarity	NPC294686
0.5481	Remote Similarity	NPC208832
0.5455	Remote Similarity	NPC190939
0.5448	Remote Similarity	NPC273002
0.544	Remote Similarity	NPC98018
0.544	Remote Similarity	NPC308459
0.544	Remote Similarity	NPC284104
0.544	Remote Similarity	NPC103616
0.5391	Remote Similarity	NPC234352
0.5304	Remote Similarity	NPC325828
0.5299	Remote Similarity	NPC222731
0.5263	Remote Similarity	NPC262050
0.525	Remote Similarity	NPC107962
0.5152	Remote Similarity	NPC477811
0.5126	Remote Similarity	NPC121453
0.5074	Remote Similarity	NPC480556

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC98656 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7979
0.1-0.2	1115
0.2-0.3	50
0.3-0.4	4
0.4-0.5	1
0.5-0.6	1
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
0.5304	Remote Similarity	NPD8171	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