NPASS Compound

Natural Product: NPC118995

Natural Product ID	NPC118995
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OFWRPYLODPDMMJ-XZMWWMHISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	10102851
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 178188 0 0 0 0 0 0 0 0999 V2000 15.0056 3.3302 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 1.9484 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7778 1.3340 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8668 0.2517 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1627 0.6502 -0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2090 -0.4527 -0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0211 -1.4104 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2842 0.3064 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6244 1.7684 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 2.5002 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 1.5097 0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8852 1.7747 0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5387 2.9779 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 3.1132 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 1.9173 2.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1123 2.1344 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.9225 2.9216 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5415 -0.1172 3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -0.4956 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 0.6962 1.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9823 0.8427 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 0.5417 0.9955 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6138 -0.6698 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -0.9150 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8384 0.2391 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7089 0.2866 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 0.2667 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -0.3912 2.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7419 0.2536 1.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8355 -0.8142 2.1663 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5902 -1.8984 1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1167 -2.0710 0.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5644 -1.5083 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 -1.7423 -1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -1.7619 2.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -1.5992 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.4278 -0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5730 -2.0363 -0.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3102 -3.3380 -0.9004 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8507 -3.8774 -2.2623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3508 -4.1409 -2.0426 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7759 -4.5795 -3.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 -3.5496 -4.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -3.0073 -1.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 -5.1187 -2.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6554 -3.3534 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1266 -4.3289 0.1025 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0148 -3.7804 1.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8323 -4.8476 1.8721 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3705 -5.9006 0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2324 -6.3493 0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6785 -7.4099 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0553 -8.5894 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8772 -5.2255 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8978 -6.9282 1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9372 -4.1799 2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1694 -3.2516 2.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -1.3493 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8369 -0.2092 -0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3048 -0.1439 0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5990 1.1242 0.8093 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0332 2.3386 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6048 2.0973 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6736 3.1345 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 4.4149 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.8818 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8718 2.6582 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5628 3.8493 -0.8381 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3854 4.7575 -2.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3833 5.9137 -1.9218 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0509 5.8771 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7560 4.5367 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4440 4.4641 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9195 3.4811 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0633 6.8409 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 7.1366 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 5.3284 -2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 1.0747 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1309 -0.1728 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -0.2593 2.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 1.2907 2.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3546 1.7861 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0990 0.9198 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7417 2.1040 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4358 3.3028 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0728 3.9496 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6978 3.7989 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4534 1.3187 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2219 2.0623 -3.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5405 0.8454 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1845 -0.0179 -3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4872 -0.6503 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7310 -0.9618 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3879 -2.2535 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3345 -0.8506 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9061 -1.7878 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 0.0679 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1871 2.1260 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 2.6609 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 3.4281 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 1.3802 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 1.9817 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 2.8865 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 3.8635 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 2.9421 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 4.0704 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 1.8107 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 2.8561 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 2.7008 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 0.9342 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.0062 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 0.3944 3.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -1.1829 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -1.0756 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 1.5820 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -0.1456 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 1.1149 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 0.4263 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -1.5410 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -0.4279 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2309 -0.9362 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4120 -1.8610 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8845 0.9133 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6151 0.6023 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -0.7626 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -0.2980 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 0.5954 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -1.2820 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 -2.8282 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -3.2004 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -2.1111 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -0.4657 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -2.7096 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -3.2903 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.5090 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 -4.0885 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -3.1972 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -4.9672 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 -5.4989 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -4.7946 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -2.7176 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -5.5203 -3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2917 -4.8976 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6759 -3.0222 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2091 -5.3281 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1390 -5.4480 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3973 -6.7784 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5641 -7.0504 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 -7.6509 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3088 -9.2628 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5144 -7.4426 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7613 -4.6629 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 -3.9204 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 -0.1572 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5150 -0.9766 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6830 1.2880 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0888 3.1614 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 2.0001 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 2.9083 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 3.0436 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 4.5568 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3013 4.3670 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5505 4.2103 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1698 5.7303 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3857 6.0820 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5736 4.5908 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8643 3.4633 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8331 4.8709 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3446 5.1411 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7022 6.7194 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1050 7.1473 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8190 5.5601 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3122 1.8303 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5643 -0.2826 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 0.7249 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 2.1401 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4392 2.3476 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0625 2.9471 -0.4277 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 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 17 27 1 0 27 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 32 35 1 0 31 36 1 0 36 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 41 44 1 0 40 45 1 0 39 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 51 54 1 0 50 55 1 0 49 56 1 0 48 57 1 0 38 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 64 65 1 0 63 66 1 0 62 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 72 74 1 0 71 75 1 0 70 76 1 0 69 77 1 0 61 78 1 0 60 79 1 0 30 80 1 0 29 81 1 0 9 82 1 0 5 83 1 1 83 84 1 0 84 2 1 0 82 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 54 47 1 0 66 59 1 0 74 68 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 1 3 89 1 0 3 90 1 0 4 91 1 0 4 92 1 0 6 93 1 6 7 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 9 98 1 0 10 99 1 0 10100 1 0 11101 1 1 12102 1 6 13103 1 0 13104 1 0 14105 1 0 14106 1 0 15107 1 1 16108 1 0 16109 1 0 17110 1 1 18111 1 0 18112 1 0 19113 1 0 19114 1 0 21115 1 0 21116 1 0 21117 1 0 22118 1 1 23119 1 0 23120 1 0 24121 1 0 24122 1 0 26123 1 0 26124 1 0 26125 1 0 28126 1 1 29127 1 6 30128 1 1 31129 1 1 32130 1 6 33131 1 0 33132 1 0 34133 1 0 37134 1 1 38135 1 6 39136 1 1 40137 1 6 41138 1 1 42139 1 0 42140 1 0 43141 1 0 45142 1 0 47143 1 1 48144 1 6 49145 1 1 50146 1 6 51147 1 1 52148 1 0 52149 1 0 53150 1 0 55151 1 0 56152 1 0 57153 1 0 59154 1 6 60155 1 1 61156 1 1 62157 1 1 63158 1 6 64159 1 0 64160 1 0 65161 1 0 68162 1 1 69163 1 6 70164 1 6 71165 1 1 72166 1 6 73167 1 0 73168 1 0 73169 1 0 75170 1 0 76171 1 0 77172 1 0 78173 1 0 79174 1 0 80175 1 0 81176 1 0 84177 1 0 84178 1 0 M END

Standard InCHIKey	OFWRPYLODPDMMJ-XZMWWMHISA-N
Standard InCHI	InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(48(37(64)31(17-59)77-54)82-52-43(70)39(66)36(63)30(16-58)76-52)83-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,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+,57-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)C3C(C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1210.6	Volume:	1137.643 ? Van der Waals volume.
Dense:	1.064	LogP:	0.645 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.454 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.879 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	60.0
TPSA:	414.21 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	15.0	Rings:	11.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.074	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.606	Fsp³:	1.0
MCE-18:	292.0 ? 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:	0.657	Fluc inhibitor:	0.223 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? 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:	0.408	Promiscuous compounds:	0.061

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.027	MDCK Permeability:	-4.941
Pgp-inhibitor:	0.0	Pgp-substrate:	0.7
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):	0.432
20% Bioavailability (F20%):	0.238	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.007
Plasma Protein Binding (PPB):	36.517%	Volume Distribution (VD):	-0.389
Fu:	45.52% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	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:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.871
HLM stability:	0.043 ? 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):

-0.797

Half-life (T1/2):

3.899

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.646	Drug-induced Liver Injury (DILI):	0.997
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.019	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.692	Drug-induced Nephrotoxicity:	0.978
Genotoxicity:	0.003	RPMI-8226 Immunitoxicity:	0.394
A549 Cytotoxicity:	0.995	Hek293 Cytotoxicity:	0.964
BCF:	1.392 ? 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:	3.33 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.378 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.613 ? 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
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]

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 NPC118995 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	29578
0.1-0.2	17421
0.2-0.3	2189
0.3-0.4	422
0.4-0.5	94
0.5-0.6	65
0.6-0.7	45
0.7-0.8	1
0.8-0.85	5
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8936	High Similarity	NPC97700
0.8936	High Similarity	NPC184617
0.8936	High Similarity	NPC30856
0.875	High Similarity	NPC206003
0.875	High Similarity	NPC473610
0.8506	High Similarity	NPC325828
0.8317	Intermediate Similarity	NPC132080
0.8105	Intermediate Similarity	NPC475351
0.81	Intermediate Similarity	NPC116756
0.8065	Intermediate Similarity	NPC107962
0.802	Intermediate Similarity	NPC232037
0.7941	Intermediate Similarity	NPC470864
0.7864	Intermediate Similarity	NPC83137
0.7789	Intermediate Similarity	NPC6295
0.7619	Intermediate Similarity	NPC233433
0.7604	Intermediate Similarity	NPC125324
0.757	Intermediate Similarity	NPC470866
0.7549	Intermediate Similarity	NPC115165
0.7474	Intermediate Similarity	NPC19400
0.7447	Intermediate Similarity	NPC250393
0.734	Intermediate Similarity	NPC477451
0.7292	Intermediate Similarity	NPC107188
0.7255	Intermediate Similarity	NPC300557
0.7234	Intermediate Similarity	NPC234352
0.7143	Intermediate Similarity	NPC220836
0.713	Intermediate Similarity	NPC477811
0.7128	Intermediate Similarity	NPC297348
0.7128	Intermediate Similarity	NPC249204
0.7128	Intermediate Similarity	NPC48339
0.7128	Intermediate Similarity	NPC141769
0.7128	Intermediate Similarity	NPC477547
0.7087	Intermediate Similarity	NPC51172
0.7087	Intermediate Similarity	NPC49032
0.7075	Intermediate Similarity	NPC475625
0.7059	Intermediate Similarity	NPC602423
0.7037	Intermediate Similarity	NPC476112
0.7037	Intermediate Similarity	NPC307534
0.6961	Remote Similarity	NPC473601
0.6916	Remote Similarity	NPC473518
0.6887	Remote Similarity	NPC475319
0.6875	Remote Similarity	NPC94086
0.6875	Remote Similarity	NPC473817
0.6852	Remote Similarity	NPC232611
0.6827	Remote Similarity	NPC92890
0.6765	Remote Similarity	NPC160426
0.6737	Remote Similarity	NPC485594
0.6733	Remote Similarity	NPC470432
0.6733	Remote Similarity	NPC230507
0.6727	Remote Similarity	NPC470862
0.6667	Remote Similarity	NPC195297
0.6636	Remote Similarity	NPC98018
0.6636	Remote Similarity	NPC284104
0.6636	Remote Similarity	NPC103616
0.6607	Remote Similarity	NPC31896
0.66	Remote Similarity	NPC211354
0.6569	Remote Similarity	NPC485595
0.656	Remote Similarity	NPC481189
0.6514	Remote Similarity	NPC470863
0.6466	Remote Similarity	NPC477807
0.6455	Remote Similarity	NPC309278
0.6452	Remote Similarity	NPC329807
0.6389	Remote Similarity	NPC128572
0.6378	Remote Similarity	NPC329727
0.6355	Remote Similarity	NPC477809
0.6296	Remote Similarity	NPC471464
0.6296	Remote Similarity	NPC6806
0.626	Remote Similarity	NPC481190
0.6239	Remote Similarity	NPC480555
0.6239	Remote Similarity	NPC150372
0.6238	Remote Similarity	NPC222731
0.6228	Remote Similarity	NPC84111
0.6228	Remote Similarity	NPC287483
0.6228	Remote Similarity	NPC470865
0.6218	Remote Similarity	NPC210569
0.6111	Remote Similarity	NPC475643
0.61	Remote Similarity	NPC177834
0.6091	Remote Similarity	NPC151134
0.6068	Remote Similarity	NPC470867
0.6068	Remote Similarity	NPC262050
0.6053	Remote Similarity	NPC108072
0.604	Remote Similarity	NPC294686
0.6	Remote Similarity	NPC477808
0.5963	Remote Similarity	NPC470433
0.5963	Remote Similarity	NPC46190
0.5963	Remote Similarity	NPC171073
0.5952	Remote Similarity	NPC330026
0.5948	Remote Similarity	NPC480553
0.5929	Remote Similarity	NPC269297
0.5929	Remote Similarity	NPC222202
0.5917	Remote Similarity	NPC473505
0.5865	Remote Similarity	NPC121453
0.5846	Remote Similarity	NPC329820
0.5842	Remote Similarity	NPC181845
0.5833	Remote Similarity	NPC113044
0.5833	Remote Similarity	NPC283829
0.5833	Remote Similarity	NPC14704
0.5833	Remote Similarity	NPC161676
0.5812	Remote Similarity	NPC92297
0.5806	Remote Similarity	NPC305771
0.5806	Remote Similarity	NPC94072
0.5806	Remote Similarity	NPC169816
0.5776	Remote Similarity	NPC480554
0.57	Remote Similarity	NPC24960
0.568	Remote Similarity	NPC263359
0.5607	Remote Similarity	NPC264101
0.5603	Remote Similarity	NPC475333
0.5603	Remote Similarity	NPC32361
0.5603	Remote Similarity	NPC224098
0.5603	Remote Similarity	NPC208383
0.56	Remote Similarity	NPC473774
0.56	Remote Similarity	NPC481419
0.56	Remote Similarity	NPC481417
0.5565	Remote Similarity	NPC51520
0.5565	Remote Similarity	NPC15918
0.5565	Remote Similarity	NPC303069
0.5556	Remote Similarity	NPC194207
0.5556	Remote Similarity	NPC22779
0.5517	Remote Similarity	NPC475550
0.5487	Remote Similarity	NPC248746
0.5484	Remote Similarity	NPC273002
0.547	Remote Similarity	NPC470861
0.5455	Remote Similarity	NPC141433
0.5447	Remote Similarity	NPC480556
0.5433	Remote Similarity	NPC244431
0.5403	Remote Similarity	NPC224314
0.54	Remote Similarity	NPC277715
0.5328	Remote Similarity	NPC232054
0.5327	Remote Similarity	NPC474399
0.5317	Remote Similarity	NPC79900
0.531	Remote Similarity	NPC202898
0.5304	Remote Similarity	NPC274200
0.53	Remote Similarity	NPC144790
0.53	Remote Similarity	NPC149400
0.5294	Remote Similarity	NPC481420
0.5294	Remote Similarity	NPC481421
0.525	Remote Similarity	NPC92710
0.5229	Remote Similarity	NPC54619
0.5214	Remote Similarity	NPC294129
0.5214	Remote Similarity	NPC102016
0.5214	Remote Similarity	NPC95051
0.521	Remote Similarity	NPC13193
0.5172	Remote Similarity	NPC42171
0.5135	Remote Similarity	NPC215408
0.5091	Remote Similarity	NPC306131
0.5091	Remote Similarity	NPC200802
0.5044	Remote Similarity	NPC70204
0.5043	Remote Similarity	NPC249553

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC118995 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7919
0.1-0.2	1149
0.2-0.3	70
0.3-0.4	6
0.4-0.5	3
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8506	High Similarity	NPD8171	Phase 2
0.7245	Intermediate Similarity	NPD8170	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