NPASS Compound

Natural Product: NPC185238

Natural Product ID	NPC185238
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SHDCOAGAKQAHTD-QDZUSAFCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	102317031
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 186195 0 0 0 0 0 0 0 0999 V2000 2.2986 2.4305 5.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 1.7173 4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.9787 4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 0.2447 4.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -0.4701 3.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.0205 2.3130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2925 -1.1633 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 -0.8209 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 0.0558 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9341 -0.6548 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 1.3032 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 2.4948 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 2.6896 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 1.4338 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6076 1.5452 -1.9730 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0875 2.0677 -3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 2.6075 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8291 2.6665 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4701 1.3383 -2.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6132 0.1888 -2.7536 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4891 0.0418 -4.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 0.2269 -2.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3199 -0.8287 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -1.0113 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 0.3026 -1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5261 0.4769 -1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 -1.0486 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7066 -1.9266 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -1.2578 -0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 -2.3811 -0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4727 -1.7841 0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3604 -2.9133 0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6023 -4.2224 0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1743 -4.0647 1.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1302 -3.8819 2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 -3.8679 3.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 -3.0118 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7846 -4.9156 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -2.6660 1.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1096 -0.8520 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 1.4230 -3.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 1.3100 2.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7853 2.2166 3.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 0.0676 1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.2988 2.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 0.5029 0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 0.5668 0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7856 2.0331 0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0960 2.3209 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4467 1.2878 -1.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1743 -0.0854 -0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7027 -1.0981 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -2.4032 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 -2.7674 -0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0025 -3.8967 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0815 -4.6703 0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7256 -3.8540 1.9450 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3482 -3.2495 1.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3050 -4.0126 2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 -4.1199 3.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -3.1822 0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6800 -2.9133 2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2963 -5.8319 0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2847 -3.4608 -0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8655 -3.9874 -1.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1394 -4.7301 -1.7427 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1739 -3.8498 -1.0345 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9671 -2.4029 -1.4468 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2754 -2.3226 -2.7922 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1835 -0.8456 -3.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4303 -0.2315 -3.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0816 -2.9731 -2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2194 -1.8097 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0656 -3.9311 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6746 -5.0052 -3.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.1807 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8199 1.3493 -1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0343 3.6016 -1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 4.4789 -0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3014 5.7381 -0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3132 6.4349 0.8440 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6637 6.3321 0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7113 5.8681 -1.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6473 7.0419 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5251 8.0432 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 4.8653 -1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5486 5.5656 1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 7.7338 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 5.5166 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 2.5396 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 3.4509 5.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.8678 6.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 2.4410 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 2.9162 5.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 2.1347 3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 1.1600 5.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -0.0049 5.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -0.0136 4.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -1.5636 3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.4174 4.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 -1.7183 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -1.9456 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.1997 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -1.7351 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -1.7631 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -0.4111 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -0.3875 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 3.4113 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 3.0756 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 3.5134 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 1.2185 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 2.8114 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 2.6465 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 1.3167 -4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 2.3907 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 3.5996 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 3.1562 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5445 3.3345 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9348 1.0902 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 0.9806 -4.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4973 -0.2754 -4.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -0.7849 -4.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -0.0508 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -0.6009 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 -1.8115 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -1.7062 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -1.4134 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.5205 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 1.2034 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 0.6196 -3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5345 -3.0830 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0848 -1.2961 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1474 -3.0254 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1140 -4.8473 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 -5.0456 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7436 -4.6948 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6395 -2.9297 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7638 -3.2260 3.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7560 -5.1903 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9363 -2.2594 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0148 -1.2426 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3684 1.4999 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 1.9275 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 3.2473 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 2.3591 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 0.2032 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 2.5107 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 2.3085 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 1.4282 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -0.1308 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -0.8878 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 -0.9095 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -1.9192 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 -4.6291 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1248 -5.0554 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -4.5663 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -2.2131 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -3.5021 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -5.0415 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -5.0016 4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 -3.0857 3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 -6.5129 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1345 -4.6956 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0320 -5.7124 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2116 -4.1215 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4075 -1.8317 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9675 -2.7604 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4904 -0.2859 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -0.7099 -4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8658 -0.2269 -3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9333 -2.4430 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8941 -4.2682 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2264 -5.7986 -3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 2.2004 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 3.9866 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 6.4120 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 5.8392 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0977 7.3732 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 5.4425 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 7.4062 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 6.6946 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8107 8.6057 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4488 5.9651 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4156 7.7298 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 6.3030 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 1.8785 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 20 27 1 0 27 28 2 0 27 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 35 36 1 0 34 37 1 0 33 38 1 0 32 39 1 0 31 40 1 0 19 41 1 0 11 42 1 0 42 43 1 0 6 44 1 6 44 45 2 0 44 46 1 0 46 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 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 55 64 1 0 64 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 69 72 1 0 68 73 1 0 67 74 1 0 66 75 1 0 51 76 1 0 50 77 1 0 49 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 83 86 1 0 82 87 1 0 81 88 1 0 80 89 1 0 48 90 1 0 43 2 1 0 76 47 1 0 86 79 1 0 42 6 1 0 61 54 1 0 72 65 1 0 25 9 1 0 37 30 1 0 25 14 1 0 22 15 1 0 1 91 1 0 1 92 1 0 1 93 1 0 3 94 1 0 3 95 1 0 3 96 1 0 4 97 1 0 4 98 1 0 5 99 1 0 5100 1 0 7101 1 0 7102 1 0 8103 1 0 8104 1 0 10105 1 0 10106 1 0 10107 1 0 12108 1 0 13109 1 0 13110 1 0 14111 1 1 16112 1 0 16113 1 0 16114 1 0 17115 1 0 17116 1 0 18117 1 0 18118 1 0 19119 1 1 21120 1 0 21121 1 0 21122 1 0 22123 1 1 23124 1 0 23125 1 0 24126 1 0 24127 1 0 26128 1 0 26129 1 0 26130 1 0 30131 1 6 31132 1 1 32133 1 6 33134 1 1 34135 1 1 35136 1 0 35137 1 0 36138 1 0 38139 1 0 39140 1 0 40141 1 0 41142 1 0 42143 1 6 43144 1 0 43145 1 0 47146 1 1 48147 1 6 49148 1 1 50149 1 6 51150 1 1 52151 1 0 52152 1 0 54153 1 1 55154 1 6 56155 1 1 57156 1 1 58157 1 1 59158 1 0 59159 1 0 60160 1 0 62161 1 0 63162 1 0 65163 1 6 66164 1 1 67165 1 1 68166 1 1 69167 1 6 70168 1 0 70169 1 0 71170 1 0 73171 1 0 74172 1 0 75173 1 0 77174 1 0 79175 1 1 80176 1 6 81177 1 1 82178 1 6 83179 1 1 84180 1 0 84181 1 0 85182 1 0 87183 1 0 88184 1 0 89185 1 0 90186 1 0 M END

Standard InCHIKey	SHDCOAGAKQAHTD-QDZUSAFCSA-N
Standard InCHI	InChI=1S/C60H96O30/c1-55(2)13-15-60(16-14-57(4)23(24(60)17-55)7-8-30-56(3)11-10-32(65)59(6,31(56)9-12-58(30,57)5)53(79)89-50-44(77)40(73)35(68)27(20-63)84-50)54(80)90-51-45(78)46(87-48-42(75)38(71)33(66)25(18-61)82-48)37(70)29(86-51)22-81-52-47(41(74)36(69)28(21-64)85-52)88-49-43(76)39(72)34(67)26(19-62)83-49/h7,24-52,61-78H,8-22H2,1-6H3/t24-,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+,56+,57+,58+,59-,60-/m0/s1
SMILES	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)([C@@H]5CC[C@@]34C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6752	Melandryum firmum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TM-MC]
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	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 NPC185238 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	23798
0.1-0.2	21835
0.2-0.3	3042
0.3-0.4	747
0.4-0.5	282
0.5-0.6	103
0.6-0.7	39
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8416	Intermediate Similarity	NPC69811
0.7736	Intermediate Similarity	NPC75287
0.7647	Intermediate Similarity	NPC473459
0.75	Intermediate Similarity	NPC476992
0.7476	Intermediate Similarity	NPC305267
0.7168	Intermediate Similarity	NPC191827
0.6975	Remote Similarity	NPC476991
0.6931	Remote Similarity	NPC29069
0.6903	Remote Similarity	NPC79643
0.6852	Remote Similarity	NPC609763
0.6842	Remote Similarity	NPC167383
0.6827	Remote Similarity	NPC150400
0.6701	Remote Similarity	NPC237503
0.6667	Remote Similarity	NPC65105
0.6667	Remote Similarity	NPC43550
0.6638	Remote Similarity	NPC123199
0.6636	Remote Similarity	NPC223301
0.6636	Remote Similarity	NPC171544
0.6612	Remote Similarity	NPC135849
0.6606	Remote Similarity	NPC63159
0.6574	Remote Similarity	NPC309714
0.6549	Remote Similarity	NPC481078
0.6542	Remote Similarity	NPC469946
0.6538	Remote Similarity	NPC48499
0.6529	Remote Similarity	NPC293330
0.6446	Remote Similarity	NPC41061
0.6446	Remote Similarity	NPC227551
0.6429	Remote Similarity	NPC104372
0.6415	Remote Similarity	NPC475516
0.64	Remote Similarity	NPC250247
0.6396	Remote Similarity	NPC475504
0.6341	Remote Similarity	NPC305981
0.633	Remote Similarity	NPC112352
0.629	Remote Similarity	NPC261506
0.629	Remote Similarity	NPC298034
0.629	Remote Similarity	NPC71065
0.629	Remote Similarity	NPC4328
0.625	Remote Similarity	NPC25663
0.6147	Remote Similarity	NPC295371
0.6126	Remote Similarity	NPC104071
0.6106	Remote Similarity	NPC222580
0.6071	Remote Similarity	NPC102439
0.6071	Remote Similarity	NPC480475
0.6066	Remote Similarity	NPC481080
0.6016	Remote Similarity	NPC476068
0.5984	Remote Similarity	NPC70809
0.5966	Remote Similarity	NPC475287
0.5965	Remote Similarity	NPC297263
0.5952	Remote Similarity	NPC202828
0.5952	Remote Similarity	NPC119592
0.5952	Remote Similarity	NPC236638
0.5952	Remote Similarity	NPC294453
0.5952	Remote Similarity	NPC481081
0.595	Remote Similarity	NPC135904
0.5948	Remote Similarity	NPC481079
0.5929	Remote Similarity	NPC251768
0.5929	Remote Similarity	NPC159309
0.5929	Remote Similarity	NPC86222
0.5902	Remote Similarity	NPC475160
0.5902	Remote Similarity	NPC470218
0.5902	Remote Similarity	NPC473714
0.5893	Remote Similarity	NPC192791
0.5888	Remote Similarity	NPC214484
0.5825	Remote Similarity	NPC306746
0.5814	Remote Similarity	NPC51564
0.5772	Remote Similarity	NPC471550
0.5766	Remote Similarity	NPC473373
0.5726	Remote Similarity	NPC114484
0.5714	Remote Similarity	NPC31838
0.5714	Remote Similarity	NPC39211
0.5702	Remote Similarity	NPC60557
0.5702	Remote Similarity	NPC76972
0.5702	Remote Similarity	NPC469782
0.5702	Remote Similarity	NPC30735
0.5702	Remote Similarity	NPC67857
0.5702	Remote Similarity	NPC204414
0.5701	Remote Similarity	NPC209894
0.5678	Remote Similarity	NPC301449
0.5678	Remote Similarity	NPC601290
0.5676	Remote Similarity	NPC235405
0.5664	Remote Similarity	NPC473343
0.5652	Remote Similarity	NPC10607
0.5652	Remote Similarity	NPC46665
0.5625	Remote Similarity	NPC249848
0.5625	Remote Similarity	NPC107966
0.5619	Remote Similarity	NPC604133
0.5547	Remote Similarity	NPC258617
0.5524	Remote Similarity	NPC199457
0.552	Remote Similarity	NPC100639
0.55	Remote Similarity	NPC96641
0.55	Remote Similarity	NPC163183
0.55	Remote Similarity	NPC80986
0.549	Remote Similarity	NPC191763
0.5481	Remote Similarity	NPC46388
0.5476	Remote Similarity	NPC488560
0.5472	Remote Similarity	NPC68419
0.547	Remote Similarity	NPC475591
0.547	Remote Similarity	NPC236870
0.547	Remote Similarity	NPC235438
0.5462	Remote Similarity	NPC136768
0.5455	Remote Similarity	NPC220160
0.5439	Remote Similarity	NPC473884
0.5439	Remote Similarity	NPC157868
0.5431	Remote Similarity	NPC109588
0.5403	Remote Similarity	NPC192600
0.5385	Remote Similarity	NPC40775
0.5377	Remote Similarity	NPC37739
0.5372	Remote Similarity	NPC295823
0.5372	Remote Similarity	NPC174720
0.5372	Remote Similarity	NPC481030
0.5372	Remote Similarity	NPC480473
0.5372	Remote Similarity	NPC241909
0.5372	Remote Similarity	NPC475467
0.5372	Remote Similarity	NPC480474
0.5345	Remote Similarity	NPC242840
0.5333	Remote Similarity	NPC281148
0.5328	Remote Similarity	NPC187290
0.5327	Remote Similarity	NPC137917
0.5323	Remote Similarity	NPC610204
0.5317	Remote Similarity	NPC155410
0.5315	Remote Similarity	NPC90856
0.5298	Remote Similarity	NPC469778
0.5263	Remote Similarity	NPC139894
0.5255	Remote Similarity	NPC33012
0.5224	Remote Similarity	NPC224381
0.5217	Remote Similarity	NPC58448
0.52	Remote Similarity	NPC300419
0.5191	Remote Similarity	NPC475514
0.5182	Remote Similarity	NPC8524
0.5169	Remote Similarity	NPC160415
0.5167	Remote Similarity	NPC123796
0.5159	Remote Similarity	NPC469772
0.5159	Remote Similarity	NPC295941
0.5154	Remote Similarity	NPC57484
0.5126	Remote Similarity	NPC148603
0.5124	Remote Similarity	NPC471435
0.5124	Remote Similarity	NPC471434
0.5118	Remote Similarity	NPC323341
0.5118	Remote Similarity	NPC470911
0.5118	Remote Similarity	NPC481031
0.5115	Remote Similarity	NPC110633
0.5088	Remote Similarity	NPC475208
0.5086	Remote Similarity	NPC173583
0.5078	Remote Similarity	NPC166422
0.5064	Remote Similarity	NPC469777
0.5043	Remote Similarity	NPC470512
0.5038	Remote Similarity	NPC21691
0.5036	Remote Similarity	NPC477464

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC185238 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7709
0.1-0.2	1391
0.2-0.3	47
0.3-0.4	3
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