NPASS Compound

Natural Product: NPC484061

Natural Product ID	NPC484061
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DMEKIQJMBMEDLM-BBZHSQTRSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44566321
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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

Chemical Representations

RDKit 3D 203212 0 0 0 0 0 0 0 0999 V2000 -14.2629 3.8175 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2523 3.1027 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3231 1.8032 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4647 1.1026 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3786 1.0438 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5607 -0.1969 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2442 1.5327 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3675 0.7651 -0.7873 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2527 1.0024 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5136 -0.1781 -2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2022 -1.4771 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3382 0.1837 -4.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1202 -0.1268 -2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1676 -0.3318 -0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8064 -0.3257 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -1.4756 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -1.6418 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -0.4675 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7895 -0.5030 1.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7026 -0.2848 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 -1.8450 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -1.8010 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.8912 -0.4649 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5771 0.4159 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 0.8019 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.5071 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.5255 0.2411 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5873 1.8690 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 2.0412 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 0.8416 0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5173 0.8428 2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 0.9394 -0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3997 1.0669 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9403 2.1352 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3838 1.9064 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0139 0.6389 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4477 -0.0966 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4322 -0.3558 2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1148 2.9790 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7358 3.9894 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6771 3.9918 1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4728 5.0774 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.6711 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.1813 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0520 -2.2789 -0.1881 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8777 -2.5821 -1.3879 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3300 -3.8623 -2.0266 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8496 -3.8269 -2.1226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3841 -5.1826 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -5.6871 -3.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -5.9568 -1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -3.5563 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -4.1155 -3.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -2.7763 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -1.9964 -1.8844 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1239 -1.3976 -0.9575 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5782 -2.5865 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3626 -3.4790 -1.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5863 -3.7587 -2.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7909 -5.0474 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 -6.0437 -1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 -2.7647 -2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 -4.6697 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -3.3487 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2057 -0.9483 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 0.3994 -1.6329 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6948 0.6624 -0.7298 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9454 0.2753 -1.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9924 0.7349 -2.8568 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6966 0.6145 -3.5841 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7674 1.3321 -4.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 0.9739 -2.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9881 0.0153 -3.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 0.8503 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7150 1.9895 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4266 2.2867 0.9218 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4838 3.0660 1.6614 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7259 4.3341 0.9070 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6689 4.6721 -0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3023 4.1687 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3977 5.2885 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 3.0549 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0881 4.3745 -1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0195 5.4162 1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9039 3.4230 2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -1.1774 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -1.5533 1.8837 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6849 -0.9559 2.6661 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7615 -1.7396 3.9993 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4302 -1.6429 4.7134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3540 -1.9838 3.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0057 -1.9800 4.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -2.8458 5.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -1.1683 2.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -0.3901 5.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -1.2214 4.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -1.0122 2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2761 4.8925 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9365 3.6722 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2609 3.3566 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4663 3.6828 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2078 0.0110 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6883 1.5155 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3953 1.1421 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7808 -0.3012 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2810 0.9533 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6897 1.8988 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1337 -2.0379 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2868 -1.3168 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7922 -2.1452 -3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4340 1.2650 -4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3334 -0.1837 -4.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0925 -0.3759 -4.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7760 0.9186 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4816 -0.8970 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6548 -1.3480 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0102 -2.3759 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 -1.9081 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -2.5727 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -0.5226 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 0.7334 2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -0.9053 2.9790 H 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.2731 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 0.1939 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 2.7682 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 2.7844 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5279 2.1204 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0338 -1.0030 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1773 0.5834 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4264 -1.2644 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9874 4.6398 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2402 5.5610 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7857 5.8795 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -1.7304 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -3.1862 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -1.7826 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 -4.6783 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -3.1250 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -6.6004 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -5.1142 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -1.2339 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -0.6003 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2950 -2.2134 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3549 -3.0526 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 -3.9840 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -5.3258 -3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -4.9850 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 -6.8178 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4628 -5.0638 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 -3.6589 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6453 0.8793 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4990 0.0497 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1355 -0.8197 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3304 1.8053 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 -0.4791 -3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3232 0.7585 -5.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 1.5859 -5.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4001 2.2498 -4.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -0.8217 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9151 0.9084 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 1.3626 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3901 2.4935 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6847 4.1766 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6127 5.8025 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 3.8263 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 5.9487 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 5.9450 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 4.8887 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2660 4.2218 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4476 6.1023 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 4.3805 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -2.6538 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 0.1156 2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -2.7762 3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -2.4540 5.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -3.0355 3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -0.9643 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -2.3867 3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -3.7727 5.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 -0.0148 5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 -1.8709 4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -0.3644 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 6 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 37 38 1 0 35 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 23 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 0 49 50 2 0 49 51 1 0 48 52 1 0 47 53 1 0 46 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 58 63 1 0 57 64 1 0 56 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 69 73 1 0 68 74 1 0 67 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 79 83 1 0 78 84 1 0 77 85 1 0 45 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 91 94 1 0 90 95 1 0 89 96 1 0 88 97 1 0 36 8 1 0 52 44 1 0 62 55 1 0 72 66 1 0 82 76 1 0 94 87 1 0 36 14 1 0 32 15 1 0 30 18 1 0 27 19 1 0 1 98 1 0 1 99 1 0 1100 1 0 2101 1 0 4102 1 0 4103 1 0 4104 1 0 8105 1 6 9106 1 0 9107 1 0 11108 1 0 11109 1 0 11110 1 0 12111 1 0 12112 1 0 12113 1 0 13114 1 0 13115 1 0 14116 1 6 16117 1 0 17118 1 0 17119 1 0 18120 1 6 20121 1 0 20122 1 0 20123 1 0 21124 1 0 21125 1 0 22126 1 0 22127 1 0 23128 1 6 25129 1 0 25130 1 0 25131 1 0 26132 1 0 26133 1 0 26134 1 0 27135 1 6 28136 1 0 28137 1 0 29138 1 0 29139 1 0 31140 1 0 31141 1 0 31142 1 0 33143 1 0 33144 1 0 33145 1 0 34146 1 0 34147 1 0 35148 1 1 37149 1 0 37150 1 0 38151 1 0 42152 1 0 42153 1 0 42154 1 0 44155 1 6 45156 1 1 46157 1 6 47158 1 1 48159 1 6 51160 1 0 53161 1 0 55162 1 6 56163 1 1 57164 1 1 58165 1 6 59166 1 6 60167 1 0 60168 1 0 61169 1 0 63170 1 0 64171 1 0 66172 1 1 67173 1 1 68174 1 6 69175 1 1 70176 1 6 71177 1 0 71178 1 0 71179 1 0 73180 1 0 74181 1 0 76182 1 1 77183 1 1 78184 1 6 79185 1 6 80186 1 6 81187 1 0 81188 1 0 81189 1 0 83190 1 0 84191 1 0 85192 1 0 87193 1 6 88194 1 1 89195 1 6 90196 1 1 91197 1 6 92198 1 0 92199 1 0 93200 1 0 95201 1 0 96202 1 0 97203 1 0 M END

Standard InCHIKey	DMEKIQJMBMEDLM-BBZHSQTRSA-N
Standard InCHI	InChI=1S/C67H106O30/c1-13-26(2)56(85)91-37-21-62(6,7)20-31-30-14-15-35-64(10)18-17-36(63(8,9)34(64)16-19-65(35,11)66(30,12)22-38(88-29(5)71)67(31,37)25-70)92-61-54(97-58-48(81)44(77)41(74)32(23-68)89-58)50(49(82)51(94-61)55(83)84)93-60-53(46(79)42(75)33(24-69)90-60)96-59-52(45(78)40(73)28(4)87-59)95-57-47(80)43(76)39(72)27(3)86-57/h13-14,27-28,31-54,57-61,68-70,72-82H,15-25H2,1-12H3,(H,83,84)/b26-13+/t27-,28-,31-,32+,33+,34-,35+,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,57-,58-,59-,60-,61+,64-,65+,66+,67+/m0/s1
SMILES	C/C=C(C)/C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]12CO)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1390.68	Volume:	1332.347 ? Van der Waals volume.
Dense:	1.044	LogP:	0.366 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.504 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.711 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	60.0
TPSA:	465.42 ? Topological Polar Surface Area.	H-Bond Acceptor:	30.0
H-Bond Donor:	15.0	Rings:	10.0
Heavy Atoms:	30.0

MedChem Properties

QED Drug-Likeness Score:	0.034	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.792	Fsp³:	0.896
MCE-18:	227.528 ? 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:	0.862	Fluc inhibitor:	0.002 ? 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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.384	Promiscuous compounds:	0.259

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.218	MDCK Permeability:	-5.144
Pgp-inhibitor:	0.0	Pgp-substrate:	0.98
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):	0.999
20% Bioavailability (F20%):	0.998	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.987
Plasma Protein Binding (PPB):	60.219%	Volume Distribution (VD):	-0.46
Fu:	22.056% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.1	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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.261
HLM stability:	0.004 ? 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):

-0.7

Half-life (T1/2):

3.684

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.617	Drug-induced Liver Injury (DILI):	0.994
AMES Toxicity:	0.99	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.011	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.944	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.893	RPMI-8226 Immunitoxicity:	0.318
A549 Cytotoxicity:	0.953	Hek293 Cytotoxicity:	0.347
BCF:	0.199 ? 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:	3.508 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.65 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.324 ? 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
NPO40886	Mmaesa laxiflora	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[10395506]

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
Activity	1

Activity Type	# Activity
Others	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
NPT2	Others	Unspecified	n.a.	Activity	=	41.0	%	PMID[10395506]

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 NPC484061 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	23059
0.1-0.2	22558
0.2-0.3	2987
0.3-0.4	657
0.4-0.5	391
0.5-0.6	149
0.6-0.7	35
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC484062
0.8684	High Similarity	NPC484059
0.8684	High Similarity	NPC484060
0.8407	Intermediate Similarity	NPC277212
0.8407	Intermediate Similarity	NPC30279
0.75	Intermediate Similarity	NPC484063
0.75	Intermediate Similarity	NPC484064
0.7479	Intermediate Similarity	NPC47995
0.7479	Intermediate Similarity	NPC46823
0.7333	Intermediate Similarity	NPC473918
0.7236	Intermediate Similarity	NPC225791
0.7193	Intermediate Similarity	NPC302887
0.7154	Intermediate Similarity	NPC265841
0.7131	Intermediate Similarity	NPC71391
0.7009	Intermediate Similarity	NPC160452
0.6639	Remote Similarity	NPC609119
0.6581	Remote Similarity	NPC475591
0.6581	Remote Similarity	NPC236870
0.6562	Remote Similarity	NPC271610
0.6557	Remote Similarity	NPC25998
0.6512	Remote Similarity	NPC476779
0.6475	Remote Similarity	NPC480939
0.6475	Remote Similarity	NPC605294
0.6429	Remote Similarity	NPC283417
0.6429	Remote Similarity	NPC200049
0.6429	Remote Similarity	NPC602995
0.6406	Remote Similarity	NPC178264
0.6393	Remote Similarity	NPC329976
0.6393	Remote Similarity	NPC469947
0.6393	Remote Similarity	NPC480948
0.6364	Remote Similarity	NPC23275
0.6364	Remote Similarity	NPC477079
0.6356	Remote Similarity	NPC44716
0.6328	Remote Similarity	NPC181066
0.6328	Remote Similarity	NPC192765
0.6328	Remote Similarity	NPC329828
0.6288	Remote Similarity	NPC302543
0.6281	Remote Similarity	NPC114692
0.626	Remote Similarity	NPC187290
0.625	Remote Similarity	NPC131469
0.624	Remote Similarity	NPC313110
0.6198	Remote Similarity	NPC95437
0.6107	Remote Similarity	NPC476774
0.6107	Remote Similarity	NPC476780
0.6098	Remote Similarity	NPC477076
0.6061	Remote Similarity	NPC312650
0.6048	Remote Similarity	NPC477077
0.6031	Remote Similarity	NPC21691
0.6	Remote Similarity	NPC476775
0.6	Remote Similarity	NPC605226
0.5985	Remote Similarity	NPC488308
0.597	Remote Similarity	NPC476777
0.5968	Remote Similarity	NPC477075
0.5966	Remote Similarity	NPC22956
0.5959	Remote Similarity	NPC477474
0.595	Remote Similarity	NPC251768
0.5935	Remote Similarity	NPC64715
0.592	Remote Similarity	NPC187618
0.592	Remote Similarity	NPC120116
0.5891	Remote Similarity	NPC477465
0.5887	Remote Similarity	NPC236657
0.5882	Remote Similarity	NPC603026
0.587	Remote Similarity	NPC476776
0.5847	Remote Similarity	NPC25605
0.5797	Remote Similarity	NPC476778
0.5789	Remote Similarity	NPC470518
0.5785	Remote Similarity	NPC192791
0.5785	Remote Similarity	NPC112352
0.5781	Remote Similarity	NPC470475
0.576	Remote Similarity	NPC114484
0.5748	Remote Similarity	NPC477194
0.5736	Remote Similarity	NPC610204
0.5725	Remote Similarity	NPC488309
0.5714	Remote Similarity	NPC301449
0.5714	Remote Similarity	NPC477467
0.5714	Remote Similarity	NPC601290
0.5704	Remote Similarity	NPC258617
0.5703	Remote Similarity	NPC470915
0.5691	Remote Similarity	NPC164389
0.5691	Remote Similarity	NPC46665
0.5676	Remote Similarity	NPC477470
0.5676	Remote Similarity	NPC477472
0.5645	Remote Similarity	NPC118440
0.5625	Remote Similarity	NPC609281
0.5597	Remote Similarity	NPC4749
0.5593	Remote Similarity	NPC164194
0.5574	Remote Similarity	NPC469946
0.5573	Remote Similarity	NPC123522
0.5547	Remote Similarity	NPC477078
0.553	Remote Similarity	NPC284449
0.5507	Remote Similarity	NPC110700
0.5504	Remote Similarity	NPC36831
0.5496	Remote Similarity	NPC268184
0.5474	Remote Similarity	NPC470876
0.5462	Remote Similarity	NPC480936
0.5455	Remote Similarity	NPC151543
0.5455	Remote Similarity	NPC478155
0.5455	Remote Similarity	NPC478154
0.5448	Remote Similarity	NPC264566
0.544	Remote Similarity	NPC159309
0.544	Remote Similarity	NPC480475
0.544	Remote Similarity	NPC86222
0.5426	Remote Similarity	NPC470477
0.5372	Remote Similarity	NPC12288
0.5368	Remote Similarity	NPC82380
0.5368	Remote Similarity	NPC244296
0.5366	Remote Similarity	NPC472949
0.5366	Remote Similarity	NPC157868
0.536	Remote Similarity	NPC114304
0.5359	Remote Similarity	NPC477473
0.5354	Remote Similarity	NPC470913
0.5354	Remote Similarity	NPC123796
0.5349	Remote Similarity	NPC481079
0.5349	Remote Similarity	NPC218954
0.5333	Remote Similarity	NPC269484
0.5333	Remote Similarity	NPC97918
0.5324	Remote Similarity	NPC484833
0.5323	Remote Similarity	NPC263756
0.5323	Remote Similarity	NPC213674
0.5308	Remote Similarity	NPC480474
0.5308	Remote Similarity	NPC477192
0.5303	Remote Similarity	NPC472267
0.5303	Remote Similarity	NPC107536
0.5303	Remote Similarity	NPC115656
0.5303	Remote Similarity	NPC280029
0.5303	Remote Similarity	NPC9470
0.5303	Remote Similarity	NPC478152
0.5303	Remote Similarity	NPC478151
0.5299	Remote Similarity	NPC470911
0.5285	Remote Similarity	NPC127056
0.5276	Remote Similarity	NPC162574
0.5271	Remote Similarity	NPC470914
0.5267	Remote Similarity	NPC207738
0.5263	Remote Similarity	NPC475287
0.5259	Remote Similarity	NPC482736
0.5259	Remote Similarity	NPC482738
0.5259	Remote Similarity	NPC470476
0.5259	Remote Similarity	NPC135904
0.5248	Remote Similarity	NPC11577
0.5248	Remote Similarity	NPC141600
0.5245	Remote Similarity	NPC279915
0.5242	Remote Similarity	NPC488561
0.5238	Remote Similarity	NPC480947
0.5234	Remote Similarity	NPC470478
0.5234	Remote Similarity	NPC257468
0.5231	Remote Similarity	NPC324875
0.5231	Remote Similarity	NPC292677
0.5227	Remote Similarity	NPC11242
0.5221	Remote Similarity	NPC470218
0.5217	Remote Similarity	NPC57484
0.5203	Remote Similarity	NPC56713
0.5203	Remote Similarity	NPC475368
0.5197	Remote Similarity	NPC40775
0.5197	Remote Similarity	NPC148603
0.5191	Remote Similarity	NPC480473
0.5182	Remote Similarity	NPC252289
0.5182	Remote Similarity	NPC305793
0.518	Remote Similarity	NPC286457
0.5161	Remote Similarity	NPC109079
0.5161	Remote Similarity	NPC477469
0.5161	Remote Similarity	NPC477471
0.5156	Remote Similarity	NPC63159
0.5154	Remote Similarity	NPC281148
0.5152	Remote Similarity	NPC481078
0.5149	Remote Similarity	NPC610461
0.5147	Remote Similarity	NPC478150
0.513	Remote Similarity	NPC220838
0.513	Remote Similarity	NPC477466
0.5118	Remote Similarity	NPC160415
0.5118	Remote Similarity	NPC117714
0.5118	Remote Similarity	NPC30289
0.5116	Remote Similarity	NPC222580
0.5116	Remote Similarity	NPC475504
0.5116	Remote Similarity	NPC297263
0.5115	Remote Similarity	NPC486564
0.5113	Remote Similarity	NPC606553
0.5111	Remote Similarity	NPC79643
0.5109	Remote Similarity	NPC470517
0.5097	Remote Similarity	NPC300655
0.5079	Remote Similarity	NPC161674
0.5079	Remote Similarity	NPC80843
0.5078	Remote Similarity	NPC10607
0.5077	Remote Similarity	NPC79718
0.507	Remote Similarity	NPC305981
0.5069	Remote Similarity	NPC220160
0.5039	Remote Similarity	NPC68175
0.5038	Remote Similarity	NPC104137
0.5038	Remote Similarity	NPC475486
0.5038	Remote Similarity	NPC26626
0.5038	Remote Similarity	NPC78034
0.5037	Remote Similarity	NPC60557
0.5037	Remote Similarity	NPC252657
0.5037	Remote Similarity	NPC88311
0.5037	Remote Similarity	NPC473824
0.5037	Remote Similarity	NPC67857
0.5036	Remote Similarity	NPC329923
0.5036	Remote Similarity	NPC475281
0.5036	Remote Similarity	NPC251263
0.5035	Remote Similarity	NPC261506

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484061 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7174
0.1-0.2	1921
0.2-0.3	48
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