NPASS Compound

Natural Product: NPC32707

Natural Product ID	NPC32707
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DBQVTHFMYFLZEA-MSOAKNCESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL526318
PubChem CID	10080056
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 175185 0 0 0 0 0 0 0 0999 V2000 -0.5451 3.1381 -3.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 2.4702 -3.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 1.1331 -2.8357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1608 1.0359 -1.9602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -0.2750 -1.9525 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1910 -0.3205 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -0.4136 -1.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1825 -1.5469 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.3609 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -2.4978 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -2.5086 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 -1.2169 0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7317 -0.1140 -0.6598 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2631 -0.0401 -0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5745 0.9461 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.9587 -0.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4456 1.8804 -1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 0.5120 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3664 1.2297 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8736 1.1712 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4091 0.1609 0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8180 -1.1853 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6301 -2.0873 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0325 -1.5779 0.5492 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8772 -0.1401 0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2350 -0.0594 -1.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8021 0.6085 0.9318 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7742 -0.5077 1.3102 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8038 -1.4735 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6019 -0.1893 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9622 -0.8344 2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5388 -0.2220 1.0313 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6385 -0.5882 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4086 -1.0479 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9606 -0.6406 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4974 1.7570 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1483 0.5961 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -1.3817 -1.9249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0350 -1.1037 -2.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3804 0.3476 -2.2238 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6385 0.7535 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 1.6231 -0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0522 2.6055 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 2.1525 1.3871 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4083 1.0963 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.8754 2.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 1.6603 2.3309 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8664 1.6414 1.4995 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6508 0.8677 0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8322 0.7660 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1699 -0.5079 -0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1473 -0.4755 -2.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 0.3672 -2.8314 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4761 1.6790 -3.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 1.4716 -4.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2829 0.5843 -1.9643 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5614 -0.8314 -1.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4638 -1.0644 -0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3346 -2.4754 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7737 -0.9187 -0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6606 -1.7946 -1.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7979 -1.1283 -1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7219 -0.9816 -0.7257 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2030 -0.1974 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1747 -0.0699 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2149 -2.3092 -0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3942 -3.3925 -0.8381 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9127 -3.0625 -0.6067 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2177 -4.1662 -1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6598 -4.6607 -0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5562 -2.5324 -0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3360 1.0475 -2.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 1.1916 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8444 2.2177 2.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8247 2.2761 3.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1569 1.0189 4.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6106 0.7449 4.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2032 1.7735 3.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2431 2.0683 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6815 3.3319 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4692 1.4407 2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3288 0.7007 5.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 2.5435 3.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -1.8370 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -2.4461 -2.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 2.6771 -4.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 2.3860 -4.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 3.1150 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.5187 -3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -0.3651 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -0.5187 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -1.8297 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -2.4635 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -3.4576 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 -2.5307 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -3.3915 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0687 -1.2372 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 -0.3929 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 1.9589 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 0.6013 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 1.2040 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 1.7443 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 0.1527 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 0.0935 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 1.6090 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1492 1.7724 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 1.8522 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1185 0.9281 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 2.1687 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0249 -1.3844 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5107 -3.1579 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 -1.9335 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4987 -2.2282 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0250 -0.9462 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3567 0.9691 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1999 -0.5899 3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7869 0.8969 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8583 -1.9300 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6216 -0.6616 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4663 0.8893 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6361 0.2693 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1643 -1.4165 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6042 -0.5640 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9911 -1.6406 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3745 0.0674 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5692 1.5551 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4272 2.0747 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7964 2.6396 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6673 -0.0132 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4360 1.6787 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 0.5625 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -1.8030 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -1.5175 -3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 0.6477 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 2.1104 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 3.0579 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 1.4119 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.1079 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 1.3822 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 0.6133 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 2.7381 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.0772 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -1.2503 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4405 -0.1804 -3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2962 2.2029 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 2.3111 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 2.3351 -4.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 1.2855 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4261 -1.5209 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7976 -0.7641 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 -2.9327 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1363 -2.1426 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5995 -0.4508 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8798 0.8289 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3370 -0.6826 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0101 -0.6425 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1042 -2.4021 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5699 -3.3748 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7792 -2.9630 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2688 -4.0681 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0469 -5.2540 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7651 -3.4995 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9137 1.7017 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 3.2051 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0257 1.0530 5.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 0.2117 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 -0.2421 3.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2682 2.7288 3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4489 1.3794 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4062 4.0483 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9431 2.2254 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4541 1.6087 5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 2.1493 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -2.3385 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -3.2286 -2.6223 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 7 8 1 0 8 9 1 0 9 10 2 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 14 18 1 1 13 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 27 36 1 0 21 37 1 1 5 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 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 66 67 1 0 67 68 1 0 68 69 1 0 67 70 1 0 66 71 1 0 56 72 1 0 48 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 77 82 1 0 47 83 1 0 39 84 1 0 38 85 1 0 40 3 1 0 49 42 1 0 58 51 1 0 68 61 1 0 79 74 1 0 16 7 1 0 25 21 1 0 34 28 1 0 14 9 1 0 29 24 1 0 22 12 1 0 1 86 1 0 2 87 1 0 2 88 1 0 3 89 1 6 5 90 1 6 7 91 1 6 8 92 1 0 8 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 1 13 98 1 6 15 99 1 0 15100 1 0 16101 1 1 17102 1 0 18103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 22110 1 6 23111 1 0 23112 1 0 24113 1 6 26114 1 0 27115 1 1 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 1 33121 1 0 33122 1 0 35123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 37131 1 0 38132 1 1 39133 1 6 40134 1 6 42135 1 6 44136 1 1 45137 1 0 45138 1 0 46139 1 0 47140 1 1 48141 1 6 49142 1 1 51143 1 1 53144 1 6 54145 1 0 54146 1 0 55147 1 0 56148 1 1 57149 1 6 58150 1 1 59151 1 0 61152 1 6 63153 1 6 64154 1 0 64155 1 0 65156 1 0 66157 1 1 67158 1 6 68159 1 1 69160 1 0 70161 1 0 71162 1 0 72163 1 0 74164 1 6 76165 1 0 76166 1 0 77167 1 6 78168 1 1 79169 1 6 80170 1 0 81171 1 0 82172 1 0 83173 1 0 84174 1 0 85175 1 0 M END

Standard InCHIKey	DBQVTHFMYFLZEA-MSOAKNCESA-N
Standard InCHI	InChI=1S/C56H90O29/c1-20-7-10-55(75-18-20)21(2)56(73)33(85-55)12-25-23-6-5-22-11-28(26(61)13-53(22,3)24(23)8-9-54(25,56)4)76-49-42(71)39(68)44(32(17-60)80-49)81-52-47(46(37(66)31(16-59)79-52)83-48-40(69)34(63)27(62)19-74-48)84-51-43(72)45(36(65)30(15-58)78-51)82-50-41(70)38(67)35(64)29(14-57)77-50/h5,20-21,23-52,57-73H,6-19H2,1-4H3/t20-,21-,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-/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@]2(O)[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1226.56	Volume:	1135.291 ? Van der Waals volume.
Dense:	1.08	LogP:	-0.391 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.465 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.574 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	60.0
TPSA:	454.67 ? Topological Polar Surface Area.	H-Bond Acceptor:	29.0
H-Bond Donor:	17.0	Rings:	11.0
Heavy Atoms:	29.0

MedChem Properties

QED Drug-Likeness Score:	0.072	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.845	Fsp³:	0.964
MCE-18:	299.236 ? 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:	0.552	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.416	Promiscuous compounds:	0.039

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.528	MDCK Permeability:	-4.837
Pgp-inhibitor:	0.0	Pgp-substrate:	0.977
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):	0.63
20% Bioavailability (F20%):	0.051	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.001
Plasma Protein Binding (PPB):	34.59%	Volume Distribution (VD):	-0.425
Fu:	43.473% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.013
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:	0.873	CYP3A4-substrate:	0.69
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.013 ? 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):

-0.892

Half-life (T1/2):

4.207

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.65	Drug-induced Liver Injury (DILI):	0.982
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:	0.703	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.025	RPMI-8226 Immunitoxicity:	0.613
A549 Cytotoxicity:	0.995	Hek293 Cytotoxicity:	0.918
BCF:	0.539 ? 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:	3.022 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.376 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.47 ? 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
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[11170659]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[12502329]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27323	Cestrum nocturnum	Species	Solanaceae	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 NPC32707 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	25562
0.1-0.2	21179
0.2-0.3	2528
0.3-0.4	452
0.4-0.5	77
0.5-0.6	36
0.6-0.7	8
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
0.9346	High Similarity	NPC167183
0.7899	Intermediate Similarity	NPC210569
0.7603	Intermediate Similarity	NPC79900
0.7419	Intermediate Similarity	NPC263359
0.7368	Intermediate Similarity	NPC308459
0.7311	Intermediate Similarity	NPC31896
0.7143	Intermediate Similarity	NPC244431
0.7131	Intermediate Similarity	NPC190939
0.7073	Intermediate Similarity	NPC248202
0.6942	Remote Similarity	NPC256983
0.685	Remote Similarity	NPC208832
0.6557	Remote Similarity	NPC197003
0.6496	Remote Similarity	NPC42482
0.6489	Remote Similarity	NPC305771
0.6489	Remote Similarity	NPC94072
0.6489	Remote Similarity	NPC169816
0.626	Remote Similarity	NPC15918
0.5891	Remote Similarity	NPC132080
0.582	Remote Similarity	NPC40440
0.5806	Remote Similarity	NPC124677
0.5772	Remote Similarity	NPC469347
0.5669	Remote Similarity	NPC115165
0.5659	Remote Similarity	NPC232037
0.5649	Remote Similarity	NPC477811
0.5588	Remote Similarity	NPC220836
0.5581	Remote Similarity	NPC473518
0.5573	Remote Similarity	NPC476112
0.5573	Remote Similarity	NPC307534
0.5522	Remote Similarity	NPC470866
0.5515	Remote Similarity	NPC473505
0.5455	Remote Similarity	NPC470862
0.5441	Remote Similarity	NPC480556
0.5368	Remote Similarity	NPC94086
0.5368	Remote Similarity	NPC473817
0.5349	Remote Similarity	NPC97700
0.5349	Remote Similarity	NPC184617
0.5349	Remote Similarity	NPC30856
0.5312	Remote Similarity	NPC274200
0.5303	Remote Similarity	NPC232611
0.5241	Remote Similarity	NPC330026
0.5194	Remote Similarity	NPC300557
0.5149	Remote Similarity	NPC470864
0.5078	Remote Similarity	NPC473601
0.5074	Remote Similarity	NPC233433
0.5074	Remote Similarity	NPC84111
0.5074	Remote Similarity	NPC287483
0.5074	Remote Similarity	NPC470865
0.5074	Remote Similarity	NPC480553
0.5072	Remote Similarity	NPC470867
0.5071	Remote Similarity	NPC477807
0.5039	Remote Similarity	NPC602423
0.5037	Remote Similarity	NPC92710
0.5035	Remote Similarity	NPC477808

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32707 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7892
0.1-0.2	1191
0.2-0.3	61
0.3-0.4	4
0.4-0.5	2
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