NPASS Compound

Natural Product: NPC489209

Natural Product ID	NPC489209
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XLMVMPAMCMCTLY-DICYXFJSSA-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]

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 201211 0 0 0 0 0 0 0 0999 V2000 -8.5692 1.6120 -2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5745 0.3414 -1.4376 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9273 -0.4006 -1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8246 -1.6572 -0.7834 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5165 -2.4340 -1.1048 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3539 -1.5115 -0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5544 -0.4903 -1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4296 -0.8339 0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 -0.8417 0.9646 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4285 -1.1788 2.3706 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2273 -0.1136 3.3887 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1182 1.2827 2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 1.4148 1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 0.5911 0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3429 0.7568 1.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 1.0734 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 1.1855 -1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 1.2822 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9299 2.5349 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 3.5435 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 3.9131 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 4.3248 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 5.2146 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 2.9539 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 1.5829 -0.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1509 1.1237 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 1.2934 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 0.9208 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 0.4138 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2477 -0.1458 -1.2627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3398 -1.2444 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 1.0253 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 0.8165 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 0.5519 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2019 -0.5658 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 -0.3975 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 -1.8618 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -0.4689 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9719 -1.6180 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -1.1374 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 -0.4261 -0.2513 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2730 -1.4737 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.5192 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4926 1.6298 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.2557 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 0.0795 1.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9999 0.2356 2.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 0.3048 -0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 1.3350 0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8237 0.7910 1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8668 -0.2026 1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1715 -0.2243 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9490 1.0954 -1.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6379 0.7632 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5383 1.8912 -3.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9096 1.8565 -0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5475 -0.5596 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7963 -1.7816 -1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6383 -1.8183 -2.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1015 -1.7831 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4580 -2.6243 -0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4133 -2.4937 0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5851 -1.2278 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9357 -1.1978 1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1536 -2.7416 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5745 -3.9395 -1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5179 -0.4598 -1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3723 -2.9669 -2.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4948 -1.5047 1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4695 1.8819 2.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7687 1.8498 3.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4852 0.6688 4.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3745 2.9542 3.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 -0.4120 4.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -2.2303 2.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6631 -2.7875 -2.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8732 -2.5509 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3924 -2.9357 0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8551 -2.7087 0.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6942 -3.7491 1.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.0913 -5.1187 0.9445 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6383 -4.9674 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9937 -4.2793 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7763 -6.0182 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9266 -3.8151 0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0584 -1.5106 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8477 0.4627 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7141 1.0043 -1.9149 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1651 0.8144 -1.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4704 1.9747 -0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2918 2.8665 -0.8477 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6320 4.3217 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4153 4.6885 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4919 2.3897 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5492 1.4967 0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8515 1.0730 -2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1974 1.5179 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7734 2.5173 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5098 1.7614 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4780 0.5939 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1443 -0.5359 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7172 -1.3983 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 -3.3055 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 -1.9633 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 -1.5065 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 -1.6664 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 -0.1107 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7495 2.0152 3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 1.6745 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 0.8543 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 3.0312 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 2.2642 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 4.4046 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 3.0768 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 5.3658 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 3.6911 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 4.1647 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 5.4449 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 5.0791 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 6.0617 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 2.8633 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 3.3567 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 0.8664 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 1.7733 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 1.8794 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 0.2443 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 1.3410 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -2.2011 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -1.5220 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -0.9977 -3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 1.2086 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 1.9564 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 0.0207 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 1.7620 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 1.5313 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 0.6197 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 -0.4827 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 -1.1329 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1911 -1.8882 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -1.9183 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -2.7665 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 0.4286 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 -1.9729 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -2.4713 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -2.0707 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.5892 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -1.7210 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -2.4218 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -1.1429 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.3996 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 1.7700 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.6022 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.3701 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -0.0460 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.8012 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 -0.2672 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 2.1297 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 0.2560 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7872 0.0002 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5703 -1.0440 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8904 1.7064 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6114 0.2874 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3126 0.0130 -2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6067 2.7205 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7596 -2.1556 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4721 -0.9664 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7296 -2.1604 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4182 -2.2671 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6806 -3.3302 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9618 -1.2013 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5032 -0.2996 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9854 -1.4240 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7721 -4.5273 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0381 -0.0987 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7245 -2.7615 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -2.1316 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4797 0.2556 4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5536 0.9723 5.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2063 -0.1687 4.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6543 3.7749 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -1.3676 4.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4872 -2.8864 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4373 -2.0270 -3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8122 -2.3513 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2155 -2.4626 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8726 -3.4841 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0398 -5.4521 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6002 -4.4509 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1460 -5.9771 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3972 -6.9199 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8663 -3.2891 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2654 -1.3360 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5319 0.6694 -2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4472 -0.1545 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4153 2.4687 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6561 2.7794 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1596 4.5554 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7261 4.9646 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2107 4.1020 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4661 1.1723 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2418 1.9597 -2.8511 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 2 0 18 16 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 6 41 43 1 0 43 44 1 1 43 45 1 0 45 46 1 0 46 47 1 0 34 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 53 56 1 0 52 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 59 68 1 0 51 69 1 0 50 70 1 0 70 71 2 3 71 72 1 0 71 73 1 0 11 74 1 0 10 75 1 0 5 76 1 0 4 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 81 84 1 0 80 85 1 0 79 86 1 0 3 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 7 2 1 0 14 9 1 0 25 18 1 0 43 26 1 0 56 49 1 0 65 58 1 0 83 78 1 0 94 88 1 0 46 18 1 0 41 29 1 0 38 30 1 0 1 97 1 0 1 98 1 0 1 99 1 0 2100 1 1 3101 1 6 4102 1 1 5103 1 1 6104 1 6 9105 1 6 10106 1 6 11107 1 1 12108 1 0 12109 1 0 14110 1 6 19111 1 0 19112 1 0 20113 1 0 20114 1 0 22115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 25123 1 6 27124 1 0 28125 1 0 28126 1 0 29127 1 1 31128 1 0 31129 1 0 31130 1 0 32131 1 0 32132 1 0 33133 1 0 33134 1 0 34135 1 1 36136 1 0 36137 1 0 36138 1 0 37139 1 0 37140 1 0 37141 1 0 38142 1 1 39143 1 0 39144 1 0 40145 1 0 40146 1 0 42147 1 0 42148 1 0 42149 1 0 44150 1 0 44151 1 0 44152 1 0 45153 1 0 45154 1 0 46155 1 6 47156 1 0 49157 1 1 50158 1 1 51159 1 1 52160 1 6 53161 1 6 54162 1 0 54163 1 0 55164 1 0 58165 1 6 59166 1 6 60167 1 6 61168 1 1 62169 1 1 63170 1 0 63171 1 0 64172 1 0 66173 1 0 67174 1 0 68175 1 0 69176 1 0 72177 1 0 72178 1 0 72179 1 0 73180 1 0 74181 1 0 75182 1 0 76183 1 0 78184 1 1 79185 1 6 80186 1 1 81187 1 6 82188 1 0 82189 1 0 84190 1 0 85191 1 0 86192 1 0 88193 1 6 89194 1 1 90195 1 6 91196 1 1 92197 1 0 92198 1 0 93199 1 0 95200 1 0 96201 1 0 M END

Standard InCHIKey	XLMVMPAMCMCTLY-DICYXFJSSA-N
Standard InCHI	InChI=1S/C65H105NO30/c1-25-49(92-55-46(81)42(77)32(21-68)89-55)51(94-54-45(80)39(74)29(71)23-85-54)48(83)57(87-25)95-52-40(75)30(72)24-86-58(52)96-59(84)65-17-16-60(3,4)18-28(65)27-10-11-35-62(7)14-13-37(61(5,6)34(62)12-15-63(35,8)64(27,9)19-36(65)73)91-53-38(66-26(2)70)43(78)50(33(22-69)90-53)93-56-47(82)44(79)41(76)31(20-67)88-56/h10,25,28-58,67-69,71-83H,11-24H2,1-9H3,(H,66,70)/t25-,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-,58-,62-,63+,64+,65+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)N=C(C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1379.67	Volume:	1305.469 ? Van der Waals volume.
Dense:	1.057	LogP:	-0.67 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.299 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.178 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	63.0
TPSA:	484.1 ? Topological Polar Surface Area.	H-Bond Acceptor:	31.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	31.0

MedChem Properties

QED Drug-Likeness Score:	0.023	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.849	Fsp³:	0.938
MCE-18:	238.889 ? 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:	0.833	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? 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:	0.165	Promiscuous compounds:	0.071

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.069	MDCK Permeability:	-4.774
Pgp-inhibitor:	0.0	Pgp-substrate:	0.915
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):	0.971
20% Bioavailability (F20%):	0.639	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.015	MRP1:	0.002
Plasma Protein Binding (PPB):	54.358%	Volume Distribution (VD):	-0.31
Fu:	26.406% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.997	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.973
HLM stability:	0.009 ? 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):

-0.873

Half-life (T1/2):

4.188

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.995	Drug-induced Liver Injury (DILI):	0.998
AMES Toxicity:	0.995	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.006	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.869	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.757	RPMI-8226 Immunitoxicity:	0.337
A549 Cytotoxicity:	0.827	Hek293 Cytotoxicity:	0.214
BCF:	0.945 ? 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:	3.66 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.54 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.243 ? 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
NPO40002	Acacia ligulata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28976773]

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
IC50	2

Activity Type	# Activity
Cell line	2

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
NPT170	Cell line	SK-MEL-28	Homo sapiens	IC50	=	15000.0	nM	PMID[28976773]
NPT859	Cell line	HFF	Homo sapiens	IC50	=	14200.0	nM	PMID[28976773]

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 NPC489209 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	23804
0.1-0.2	22380
0.2-0.3	2483
0.3-0.4	680
0.4-0.5	303
0.5-0.6	154
0.6-0.7	38
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9344	High Similarity	NPC489208
0.768	Intermediate Similarity	NPC286457
0.7647	Intermediate Similarity	NPC104137
0.7647	Intermediate Similarity	NPC26626
0.7244	Intermediate Similarity	NPC85154
0.7209	Intermediate Similarity	NPC470876
0.7132	Intermediate Similarity	NPC473452
0.6984	Remote Similarity	NPC123522
0.6953	Remote Similarity	NPC283417
0.6953	Remote Similarity	NPC200049
0.6917	Remote Similarity	NPC164389
0.6691	Remote Similarity	NPC220160
0.6667	Remote Similarity	NPC57484
0.6614	Remote Similarity	NPC815
0.6591	Remote Similarity	NPC4749
0.6513	Remote Similarity	NPC113620
0.6493	Remote Similarity	NPC13998
0.6486	Remote Similarity	NPC475584
0.6486	Remote Similarity	NPC475152
0.6449	Remote Similarity	NPC482010
0.6441	Remote Similarity	NPC1046
0.6429	Remote Similarity	NPC100612
0.6387	Remote Similarity	NPC488620
0.6338	Remote Similarity	NPC33012
0.6304	Remote Similarity	NPC302543
0.6296	Remote Similarity	NPC21691
0.6268	Remote Similarity	NPC8524
0.6266	Remote Similarity	NPC265699
0.6234	Remote Similarity	NPC482013
0.622	Remote Similarity	NPC64715
0.6173	Remote Similarity	NPC174336
0.6164	Remote Similarity	NPC475177
0.6149	Remote Similarity	NPC484830
0.6111	Remote Similarity	NPC488526
0.6107	Remote Similarity	NPC210729
0.6107	Remote Similarity	NPC82931
0.6099	Remote Similarity	NPC142151
0.6099	Remote Similarity	NPC267694
0.6084	Remote Similarity	NPC51099
0.604	Remote Similarity	NPC484831
0.6039	Remote Similarity	NPC485563
0.6037	Remote Similarity	NPC476113
0.6024	Remote Similarity	NPC187497
0.6014	Remote Similarity	NPC102505
0.6014	Remote Similarity	NPC488514
0.5985	Remote Similarity	NPC11242
0.5948	Remote Similarity	NPC300655
0.5948	Remote Similarity	NPC13989
0.5948	Remote Similarity	NPC196874
0.5909	Remote Similarity	NPC481078
0.5906	Remote Similarity	NPC117714
0.5906	Remote Similarity	NPC30289
0.5896	Remote Similarity	NPC475287
0.5882	Remote Similarity	NPC233223
0.5882	Remote Similarity	NPC183816
0.5882	Remote Similarity	NPC43589
0.586	Remote Similarity	NPC488619
0.585	Remote Similarity	NPC480421
0.5845	Remote Similarity	NPC309223
0.5845	Remote Similarity	NPC144644
0.5845	Remote Similarity	NPC37860
0.5845	Remote Similarity	NPC170407
0.5821	Remote Similarity	NPC172365
0.5817	Remote Similarity	NPC484829
0.5796	Remote Similarity	NPC222951
0.5793	Remote Similarity	NPC68767
0.5793	Remote Similarity	NPC293031
0.5789	Remote Similarity	NPC207738
0.5786	Remote Similarity	NPC265841
0.5776	Remote Similarity	NPC322904
0.5766	Remote Similarity	NPC135904
0.5759	Remote Similarity	NPC23020
0.5745	Remote Similarity	NPC312650
0.5745	Remote Similarity	NPC41061
0.5745	Remote Similarity	NPC227551
0.5732	Remote Similarity	NPC311178
0.5725	Remote Similarity	NPC480423
0.5703	Remote Similarity	NPC112352
0.5697	Remote Similarity	NPC488201
0.5696	Remote Similarity	NPC488618
0.5692	Remote Similarity	NPC63159
0.5676	Remote Similarity	NPC485562
0.5674	Remote Similarity	NPC488308
0.5664	Remote Similarity	NPC236638
0.5664	Remote Similarity	NPC294453
0.5664	Remote Similarity	NPC305981
0.566	Remote Similarity	NPC475444
0.566	Remote Similarity	NPC473679
0.5652	Remote Similarity	NPC123199
0.5646	Remote Similarity	NPC110385
0.5646	Remote Similarity	NPC153673
0.5636	Remote Similarity	NPC488204
0.5634	Remote Similarity	NPC271610
0.5634	Remote Similarity	NPC475514
0.5625	Remote Similarity	NPC261506
0.5625	Remote Similarity	NPC263756
0.5625	Remote Similarity	NPC4328
0.5625	Remote Similarity	NPC213674
0.5625	Remote Similarity	NPC469946
0.5615	Remote Similarity	NPC232237
0.5586	Remote Similarity	NPC70809
0.5563	Remote Similarity	NPC480418
0.5556	Remote Similarity	NPC187290
0.5548	Remote Similarity	NPC482011
0.5547	Remote Similarity	NPC60557
0.5547	Remote Similarity	NPC67857
0.5533	Remote Similarity	NPC275225
0.5522	Remote Similarity	NPC301449
0.5522	Remote Similarity	NPC601290
0.5515	Remote Similarity	NPC319719
0.5513	Remote Similarity	NPC475394
0.5513	Remote Similarity	NPC329878
0.551	Remote Similarity	NPC250247
0.5507	Remote Similarity	NPC79643
0.5503	Remote Similarity	NPC480422
0.5493	Remote Similarity	NPC237191
0.546	Remote Similarity	NPC472270
0.546	Remote Similarity	NPC112492
0.5455	Remote Similarity	NPC324933
0.5442	Remote Similarity	NPC488309
0.5435	Remote Similarity	NPC610204
0.5429	Remote Similarity	NPC475209
0.5414	Remote Similarity	NPC297263
0.5407	Remote Similarity	NPC481079
0.538	Remote Similarity	NPC220838
0.5362	Remote Similarity	NPC185466
0.5357	Remote Similarity	NPC284449
0.5342	Remote Similarity	NPC481081
0.5338	Remote Similarity	NPC105800
0.5328	Remote Similarity	NPC31838
0.5319	Remote Similarity	NPC603137
0.5316	Remote Similarity	NPC45606
0.5315	Remote Similarity	NPC481080
0.5306	Remote Similarity	NPC482012
0.5303	Remote Similarity	NPC30735
0.5287	Remote Similarity	NPC329893
0.5282	Remote Similarity	NPC602995
0.5274	Remote Similarity	NPC476779
0.5267	Remote Similarity	NPC80843
0.5263	Remote Similarity	NPC44716
0.5263	Remote Similarity	NPC305267
0.5259	Remote Similarity	NPC302887
0.5255	Remote Similarity	NPC160452
0.5255	Remote Similarity	NPC69811
0.5247	Remote Similarity	NPC478559
0.5247	Remote Similarity	NPC478560
0.5241	Remote Similarity	NPC476780
0.5238	Remote Similarity	NPC110700
0.5238	Remote Similarity	NPC202828
0.5238	Remote Similarity	NPC119592
0.5231	Remote Similarity	NPC480420
0.5211	Remote Similarity	NPC251263
0.5208	Remote Similarity	NPC71391
0.5203	Remote Similarity	NPC298034
0.5203	Remote Similarity	NPC71065
0.5185	Remote Similarity	NPC475504
0.5176	Remote Similarity	NPC488200
0.5172	Remote Similarity	NPC470518
0.5172	Remote Similarity	NPC473386
0.517	Remote Similarity	NPC43550
0.5149	Remote Similarity	NPC251768
0.5149	Remote Similarity	NPC2370
0.5149	Remote Similarity	NPC480475
0.5145	Remote Similarity	NPC295823
0.5145	Remote Similarity	NPC174720
0.5145	Remote Similarity	NPC475467
0.5143	Remote Similarity	NPC288205
0.5143	Remote Similarity	NPC51465
0.5137	Remote Similarity	NPC22709
0.5137	Remote Similarity	NPC110633
0.5137	Remote Similarity	NPC476774
0.5135	Remote Similarity	NPC476777
0.5133	Remote Similarity	NPC224381
0.5116	Remote Similarity	NPC475527
0.5115	Remote Similarity	NPC127056
0.5111	Remote Similarity	NPC475591
0.5111	Remote Similarity	NPC236870
0.5108	Remote Similarity	NPC475486
0.5106	Remote Similarity	NPC76972
0.5106	Remote Similarity	NPC200788
0.5106	Remote Similarity	NPC469782
0.5106	Remote Similarity	NPC204414
0.5106	Remote Similarity	NPC610461
0.5102	Remote Similarity	NPC258617
0.5099	Remote Similarity	NPC279915
0.5075	Remote Similarity	NPC605226
0.5071	Remote Similarity	NPC280941
0.5071	Remote Similarity	NPC235772
0.5069	Remote Similarity	NPC470218
0.5069	Remote Similarity	NPC475140
0.5067	Remote Similarity	NPC476775
0.5066	Remote Similarity	NPC476776
0.5064	Remote Similarity	NPC475368
0.5038	Remote Similarity	NPC76497
0.5037	Remote Similarity	NPC46665
0.5035	Remote Similarity	NPC475119
0.5034	Remote Similarity	NPC471577
0.5031	Remote Similarity	NPC485564
0.5027	Remote Similarity	NPC475649

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC489209 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7153
0.1-0.2	1942
0.2-0.3	51
0.3-0.4	4
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