NPASS Compound

Natural Product: NPC70779

Natural Product ID	NPC70779
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZCTIBYKHCKBEAP-BXJMXZPGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
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 3D 198208 0 0 0 0 0 0 0 0999 V2000 8.2568 -4.9434 -2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 -3.8820 -2.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8058 -4.4744 -2.9366 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9767 -4.5376 -1.6944 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8255 -4.4700 -0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6908 -3.2411 -0.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3181 -3.0143 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -2.1487 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -1.6716 1.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4822 -1.7662 2.2723 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5624 -0.6241 2.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1292 0.5824 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 0.7804 1.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2235 1.0303 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -0.0091 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -0.2790 1.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7629 0.0006 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1053 0.3547 0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0161 -0.6234 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2395 -0.1142 -1.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4119 1.3819 -1.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0414 1.9858 -1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4119 1.6345 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2507 1.9597 -3.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 1.6718 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.7952 0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3009 2.4728 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2644 3.8076 0.4868 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5263 4.6107 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6914 3.7463 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2428 2.3951 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4187 1.7257 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6210 3.7007 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4165 5.7403 1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1498 4.5079 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2340 -0.5474 -2.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4692 -1.5080 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -0.7138 1.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -0.8563 2.7491 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6686 -2.2129 2.5449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5099 -2.2457 1.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9163 -2.2610 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -1.2069 1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 0.0152 1.5902 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2376 0.1861 2.7281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7162 1.4794 2.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 1.0419 1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 1.4443 0.1339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0092 2.8508 -0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4812 3.3071 -1.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6570 2.1379 -2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 1.2116 -1.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 1.4155 -0.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7593 0.4529 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 0.6066 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 0.0480 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7314 -1.1611 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6039 -0.9111 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 -2.2126 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 0.2497 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6932 1.5501 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0040 1.6088 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8426 0.3670 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4901 0.2860 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9899 -0.7942 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8611 -2.0208 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1842 -1.8042 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7309 -0.6758 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0989 -0.6639 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2279 -0.3389 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3342 0.4606 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0108 1.1686 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4466 -0.4575 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9447 1.4924 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7253 1.2901 -2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9269 0.0612 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4836 0.3255 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6335 0.9730 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9960 0.5891 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7531 1.7455 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3589 -0.8453 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7738 -2.0020 -3.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3051 -0.4193 -4.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 0.3719 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 1.7450 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -0.5149 2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -1.7965 2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 4.0570 -1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 2.7749 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -2.7947 3.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 -1.9099 3.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -5.6143 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -5.6200 -1.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 -5.8179 -3.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 -4.6879 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 -5.9593 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8192 -4.9490 -3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -3.2791 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -4.0018 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 -3.6146 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 -4.3098 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 -3.4226 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -2.3268 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -2.7475 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -0.6571 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 1.7419 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 2.0041 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 1.1894 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -0.1826 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 -0.1611 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2176 0.2939 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4307 -1.3163 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1996 -0.5343 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9468 1.6808 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1609 3.0900 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 0.5542 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 2.2601 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 2.4303 -4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4218 2.5851 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1763 3.5756 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5388 4.9977 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2143 4.2149 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8185 2.4613 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1770 1.7722 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1372 3.9428 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2932 6.0240 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1261 4.4876 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8154 -1.3241 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -2.4399 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -0.8837 3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -2.8796 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -3.1905 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -3.3292 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -1.8120 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -1.7970 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -0.2063 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.0092 3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 1.9689 3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 0.7956 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 3.5611 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 4.0099 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 1.6557 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 2.5476 -3.2971 H 0 0 0 0 0 0 0 0 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-2.7115 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2658 -1.7550 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7811 -1.2823 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8518 0.0287 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7945 0.6519 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0712 1.3328 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5203 2.1732 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0577 -0.8028 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0075 -1.3871 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1084 0.0862 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8863 2.4735 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8395 1.6525 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0644 2.1982 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0061 1.4446 -3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0030 -0.5891 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5316 1.0204 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5887 0.7391 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7232 2.0711 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2456 2.6728 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7790 1.8860 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6839 1.9133 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9008 -0.9145 -5.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 1.8597 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 1.6945 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 2.5560 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -0.4550 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -0.0410 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 -2.4328 2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 5.0284 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 3.5786 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -3.1946 3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -2.8074 3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3924 -5.3991 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -6.0086 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -5.8847 -4.1265 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 13 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 22 25 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 29 34 1 0 28 35 1 0 20 36 1 0 19 37 1 0 11 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 71 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 76 81 1 0 81 82 2 0 81 83 1 0 60 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 50 88 1 0 49 89 1 0 40 90 1 0 10 91 1 0 5 92 1 0 4 93 1 0 3 94 1 0 7 2 1 0 16 9 1 0 25 18 1 0 32 27 1 0 45 39 1 0 53 48 1 0 84 55 1 0 65 58 1 0 79 68 1 0 79 63 1 0 76 69 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 6 3 99 1 6 4100 1 6 5101 1 1 6102 1 1 9103 1 1 10104 1 6 11105 1 1 13106 1 1 14107 1 0 14108 1 0 15109 1 0 16110 1 1 18111 1 1 19112 1 0 20113 1 1 21114 1 6 22115 1 6 23116 1 0 23117 1 0 24118 1 0 27119 1 6 28120 1 1 29121 1 6 30122 1 1 31123 1 0 31124 1 0 33125 1 0 34126 1 0 35127 1 0 36128 1 0 37129 1 0 39130 1 1 40131 1 6 41132 1 1 42133 1 0 42134 1 0 42135 1 0 44136 1 6 45137 1 1 46138 1 0 48139 1 6 49140 1 1 50141 1 1 51142 1 0 51143 1 0 53144 1 6 55145 1 0 56146 1 0 56147 1 0 57148 1 0 57149 1 0 59150 1 0 59151 1 0 59152 1 0 60153 1 0 61154 1 0 61155 1 0 62156 1 0 62157 1 0 64158 1 0 64159 1 0 64160 1 0 65161 1 0 66162 1 0 66163 1 0 67164 1 0 69165 1 0 70166 1 0 70167 1 0 72168 1 0 72169 1 0 72170 1 0 73171 1 0 73172 1 0 73173 1 0 74174 1 0 74175 1 0 75176 1 0 75177 1 0 77178 1 0 77179 1 0 78180 1 0 78181 1 0 80182 1 0 80183 1 0 80184 1 0 83185 1 0 85186 1 0 85187 1 0 85188 1 0 86189 1 0 86190 1 0 87191 1 0 88192 1 0 89193 1 0 90194 1 0 91195 1 0 92196 1 0 93197 1 0 94198 1 0 M END

Standard InCHIKey	ZCTIBYKHCKBEAP-BXJMXZPGSA-N
Standard InCHI	InChI=1S/C64H104O30/c1-25-36(70)40(74)43(77)53(85-25)93-50-46(80)56(88-32(21-66)48(50)91-54-44(78)41(75)47(31(20-65)87-54)90-52-42(76)38(72)29(68)22-83-52)92-49-37(71)26(2)86-55(45(49)79)94-51-39(73)30(69)23-84-57(51)89-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,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-,57-,60?,61?,62?,63?,64?/m0/s1
SMILES	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](O[C@H](CO)[C@@H]1O[C@H]1C([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@H](CO[C@H]1OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)O)C1(C)CO)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1352.66	Volume:	1279.812 ? Van der Waals volume.
Dense:	1.057	LogP:	0.073 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.791 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.091 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	63.0
TPSA:	471.74 ? Topological Polar Surface Area.	H-Bond Acceptor:	30.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	30.0

MedChem Properties

QED Drug-Likeness Score:	0.053	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.687	Fsp³:	0.953
MCE-18:	238.0 ? 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:	0.818	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.107 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.346	Promiscuous compounds:	0.019

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.127	MDCK Permeability:	-4.787
Pgp-inhibitor:	0.0	Pgp-substrate:	0.986
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):	0.904
20% Bioavailability (F20%):	0.002	30% Bioavailability (F30%):	0.854
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.995
Plasma Protein Binding (PPB):	52.718%	Volume Distribution (VD):	-0.337
Fu:	22.512% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.522
OATP1B3 inhibitor:	0.987	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:	0.001	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.012 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-1.065

Half-life (T1/2):

5.038

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.318	Drug-induced Liver Injury (DILI):	0.31
AMES Toxicity:	0.9	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:	0.61	Drug-induced Nephrotoxicity:	0.878
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.222
A549 Cytotoxicity:	0.849	Hek293 Cytotoxicity:	0.458
BCF:	0.707 ? 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:	3.667 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.326 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.841 ? 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
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]
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 NPC70779 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	25101
0.1-0.2	21256
0.2-0.3	2240
0.3-0.4	799
0.4-0.5	320
0.5-0.6	84
0.6-0.7	34
0.7-0.8	0
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8818	High Similarity	NPC133818
0.8376	Intermediate Similarity	NPC471385
0.8246	Intermediate Similarity	NPC251263
0.822	Intermediate Similarity	NPC161717
0.8091	Intermediate Similarity	NPC276093
0.7748	Intermediate Similarity	NPC481082
0.7748	Intermediate Similarity	NPC164419
0.7692	Intermediate Similarity	NPC323341
0.7664	Intermediate Similarity	NPC174679
0.7664	Intermediate Similarity	NPC279554
0.7544	Intermediate Similarity	NPC324875
0.7544	Intermediate Similarity	NPC292677
0.7355	Intermediate Similarity	NPC54636
0.7333	Intermediate Similarity	NPC219180
0.719	Intermediate Similarity	NPC166422
0.7182	Intermediate Similarity	NPC59804
0.7027	Intermediate Similarity	NPC56713
0.6875	Remote Similarity	NPC202828
0.6875	Remote Similarity	NPC119592
0.6752	Remote Similarity	NPC139044
0.675	Remote Similarity	NPC488209
0.6667	Remote Similarity	NPC127056
0.6637	Remote Similarity	NPC12288
0.661	Remote Similarity	NPC471383
0.6557	Remote Similarity	NPC475486
0.6481	Remote Similarity	NPC28198
0.6481	Remote Similarity	NPC476123
0.646	Remote Similarity	NPC270667
0.6439	Remote Similarity	NPC298034
0.6439	Remote Similarity	NPC71065
0.6387	Remote Similarity	NPC104400
0.6387	Remote Similarity	NPC10320
0.6364	Remote Similarity	NPC236638
0.6364	Remote Similarity	NPC79718
0.6364	Remote Similarity	NPC294453
0.6325	Remote Similarity	NPC488561
0.6281	Remote Similarity	NPC257468
0.6172	Remote Similarity	NPC471384
0.6167	Remote Similarity	NPC114304
0.6154	Remote Similarity	NPC25605
0.6142	Remote Similarity	NPC475287
0.6136	Remote Similarity	NPC110633
0.6129	Remote Similarity	NPC323359
0.608	Remote Similarity	NPC488564
0.6068	Remote Similarity	NPC136877
0.6016	Remote Similarity	NPC76972
0.6016	Remote Similarity	NPC469782
0.6016	Remote Similarity	NPC475504
0.6016	Remote Similarity	NPC204414
0.6015	Remote Similarity	NPC473452
0.6	Remote Similarity	NPC305981
0.5956	Remote Similarity	NPC261506
0.5956	Remote Similarity	NPC4328
0.595	Remote Similarity	NPC469945
0.5946	Remote Similarity	NPC204407
0.5926	Remote Similarity	NPC65105
0.5917	Remote Similarity	NPC6377
0.5917	Remote Similarity	NPC208381
0.5893	Remote Similarity	NPC283849
0.587	Remote Similarity	NPC220160
0.5859	Remote Similarity	NPC280941
0.5859	Remote Similarity	NPC235772
0.5852	Remote Similarity	NPC41061
0.5852	Remote Similarity	NPC227551
0.5833	Remote Similarity	NPC114441
0.5827	Remote Similarity	NPC250247
0.5809	Remote Similarity	NPC293330
0.5785	Remote Similarity	NPC472949
0.5763	Remote Similarity	NPC164194
0.5739	Remote Similarity	NPC100383
0.5738	Remote Similarity	NPC80843
0.5738	Remote Similarity	NPC22956
0.5726	Remote Similarity	NPC180550
0.5726	Remote Similarity	NPC35405
0.5703	Remote Similarity	NPC187618
0.5702	Remote Similarity	NPC109079
0.5659	Remote Similarity	NPC481078
0.5652	Remote Similarity	NPC136768
0.5641	Remote Similarity	NPC284807
0.5625	Remote Similarity	NPC218954
0.5581	Remote Similarity	NPC241909
0.5573	Remote Similarity	NPC288205
0.5573	Remote Similarity	NPC51465
0.5573	Remote Similarity	NPC476992
0.5556	Remote Similarity	NPC91838
0.5547	Remote Similarity	NPC286457
0.553	Remote Similarity	NPC60557
0.553	Remote Similarity	NPC313110
0.553	Remote Similarity	NPC67857
0.5478	Remote Similarity	NPC606107
0.5469	Remote Similarity	NPC488515
0.5468	Remote Similarity	NPC43550
0.5414	Remote Similarity	NPC469775
0.5409	Remote Similarity	NPC469774
0.5407	Remote Similarity	NPC135904
0.5407	Remote Similarity	NPC123199
0.5401	Remote Similarity	NPC481080
0.54	Remote Similarity	NPC40085
0.5391	Remote Similarity	NPC73829
0.5379	Remote Similarity	NPC62725
0.5362	Remote Similarity	NPC57484
0.5299	Remote Similarity	NPC177246
0.5294	Remote Similarity	NPC155410
0.529	Remote Similarity	NPC488211
0.5282	Remote Similarity	NPC302543
0.5274	Remote Similarity	NPC488210
0.5259	Remote Similarity	NPC123522
0.5259	Remote Similarity	NPC79643
0.525	Remote Similarity	NPC473538
0.5231	Remote Similarity	NPC119794
0.5229	Remote Similarity	NPC264270
0.5217	Remote Similarity	NPC488560
0.5215	Remote Similarity	NPC100925
0.5194	Remote Similarity	NPC257964
0.5154	Remote Similarity	NPC275668
0.5152	Remote Similarity	NPC469777
0.5147	Remote Similarity	NPC192600
0.5145	Remote Similarity	NPC100639
0.5133	Remote Similarity	NPC475368
0.5122	Remote Similarity	NPC127853
0.512	Remote Similarity	NPC475296
0.5118	Remote Similarity	NPC473734
0.5113	Remote Similarity	NPC295823
0.5113	Remote Similarity	NPC174720
0.5113	Remote Similarity	NPC475467
0.5109	Remote Similarity	NPC165204
0.5105	Remote Similarity	NPC481081
0.5103	Remote Similarity	NPC488212
0.507	Remote Similarity	NPC258617
0.506	Remote Similarity	NPC469772
0.5039	Remote Similarity	NPC230948
0.5038	Remote Similarity	NPC486564
0.5035	Remote Similarity	NPC21691
0.5031	Remote Similarity	NPC469776
0.5031	Remote Similarity	NPC32723

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC70779 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7293
0.1-0.2	1800
0.2-0.3	52
0.3-0.4	4
0.4-0.5	1
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