NPASS Compound

Natural Product: NPC244431

Natural Product ID	NPC244431
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RYVMUASDIZQXAA-ZPDXFLQCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL526855
PubChem CID	10876986
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 196207 0 0 0 0 0 0 0 0999 V2000 -4.2199 -2.9535 -2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 -1.9853 -2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 -1.4512 -1.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9180 -0.4956 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -0.4977 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8840 0.7974 0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 0.8512 0.0589 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2320 1.2900 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 0.9945 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.2562 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -0.1446 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 0.7276 0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4887 0.7377 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2705 1.5699 -0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3229 1.4240 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 1.7860 -1.0613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1059 1.6220 -2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 3.0383 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 0.9796 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 1.7520 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 1.4637 -0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7189 0.2889 0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8017 -0.1421 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9575 -0.2185 -0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6521 0.9023 -0.9996 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8491 1.7904 -0.7872 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8752 0.6655 -0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1831 0.0398 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9068 -0.2350 -1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 -0.0718 -2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2581 0.1906 -1.9968 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3065 0.2086 -0.5106 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1800 1.1734 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5146 0.6748 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0894 -0.1715 0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0847 0.3964 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1872 -0.6351 3.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3095 -0.0502 4.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4122 -1.0688 5.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3405 -1.5525 2.9249 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7958 -1.7701 1.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5205 -0.5446 0.6494 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7105 -0.9680 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1560 -2.0802 1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9657 -2.8186 3.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2419 -0.7167 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 2.6227 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4057 2.6972 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -1.0336 1.0021 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7425 -0.9252 0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1420 -1.0385 -0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7846 0.0395 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 -0.1863 -1.8311 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1457 0.2184 -3.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 1.5428 -3.3665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6623 1.7936 -4.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 1.4250 -3.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 2.4441 -2.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1286 1.8888 -1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0876 0.4261 -0.9732 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2894 -0.2160 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7296 -1.1152 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6825 -2.4145 -0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5517 -2.6432 -1.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0707 -2.1562 -3.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0959 -2.4965 -4.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9489 -2.0719 -1.6126 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9893 -1.9267 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0424 -0.7914 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9628 -0.9186 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1899 -1.9125 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4843 -2.9528 1.3353 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.4598 -3.7978 0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6092 -4.9277 1.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4602 -5.9496 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7292 -5.5038 0.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2210 -4.5495 3.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.0152 -3.0607 3.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6634 -2.6123 2.7628 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7263 -3.2697 3.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0397 -2.3568 2.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7513 -5.3376 4.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8611 -3.0329 -2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 2.6082 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0535 3.4086 0.3166 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5818 4.7514 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6870 5.5041 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8799 5.1524 0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5340 4.4406 1.9857 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5798 3.2854 1.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2477 2.0878 1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9334 5.3734 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8225 4.4000 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 3.7472 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 0.2898 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -2.3574 1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 -2.8294 -3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 -1.2414 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -2.5855 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -2.3439 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -1.1755 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -0.1700 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 2.3989 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 0.7039 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -0.1239 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -1.2158 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 0.0175 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.7624 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -0.3260 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.1535 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.4181 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 2.8210 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 2.5014 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 3.2895 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 3.6360 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 3.4402 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 1.5128 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 0.0187 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 1.5035 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 2.8348 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5582 -0.5062 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 0.4849 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 -1.1996 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 -1.1841 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 0.5369 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8251 2.3584 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9133 -1.0609 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5935 0.6412 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5184 1.2393 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -0.7809 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 1.2011 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4723 2.1621 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5075 -1.1207 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2444 -1.2477 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4856 0.6481 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2633 0.5421 4.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6536 -1.6998 5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2335 -1.2616 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2354 -2.6082 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2287 0.2714 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8878 -0.1545 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2599 -2.9603 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -3.5557 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7960 -0.9618 -3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2098 -0.2277 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3616 -1.6897 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7085 2.4081 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3547 2.6523 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9861 3.6949 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 2.5324 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 3.2536 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 3.3912 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -0.4376 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -1.6937 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -1.9102 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 -1.2970 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 1.8758 -4.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 1.0479 -4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 2.8153 -4.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 2.2182 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 2.5064 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1596 2.1587 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8215 0.0880 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9649 -1.1082 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6152 -3.7684 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9641 -1.0667 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1867 -2.7288 -3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9177 -1.9781 -4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0082 -1.1395 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4623 -2.8546 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4328 0.1941 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0280 -1.1577 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5387 -3.5904 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6151 -5.3516 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5437 -6.8213 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9481 -6.3629 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8947 -5.6962 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3058 -4.7162 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1428 -2.8984 4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5668 -1.5376 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9105 -2.7206 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7153 -1.8560 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0001 -6.2753 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6917 -3.8909 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 3.2611 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8953 5.3099 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4116 6.5809 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3829 6.1167 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4934 4.0918 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 3.3444 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5262 1.3811 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5555 6.1273 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3840 5.0078 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 4.1913 -3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 0.5581 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -2.4582 1.8953 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 0 26 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 31 46 1 0 26 47 1 0 21 48 1 1 5 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 55 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 65 66 1 0 64 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 77 82 1 0 67 83 1 0 59 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 89 92 1 0 88 93 1 0 58 94 1 0 50 95 1 0 49 96 1 0 51 3 1 0 60 53 1 0 69 62 1 0 79 72 1 0 90 85 1 0 16 7 1 0 25 21 1 0 33 27 1 0 42 35 1 0 14 9 1 0 28 24 1 0 22 12 1 0 1 97 1 0 2 98 1 0 2 99 1 0 3100 1 1 5101 1 6 7102 1 6 8103 1 0 8104 1 0 10105 1 0 11106 1 0 11107 1 0 12108 1 1 13109 1 6 15110 1 0 15111 1 0 16112 1 1 17113 1 0 18114 1 0 18115 1 0 18116 1 0 19117 1 0 19118 1 0 20119 1 0 20120 1 0 22121 1 6 23122 1 0 23123 1 0 24124 1 6 25125 1 6 26126 1 1 30127 1 0 30128 1 0 31129 1 6 32130 1 1 33131 1 0 33132 1 0 35133 1 1 37134 1 1 38135 1 0 38136 1 0 39137 1 0 40138 1 1 41139 1 6 42140 1 1 43141 1 0 44142 1 0 45143 1 0 46144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 49153 1 1 50154 1 1 51155 1 1 53156 1 6 55157 1 6 56158 1 0 56159 1 0 57160 1 0 58161 1 1 59162 1 6 60163 1 1 62164 1 1 64165 1 6 65166 1 0 65167 1 0 66168 1 0 67169 1 6 68170 1 1 69171 1 1 70172 1 0 72173 1 1 74174 1 1 75175 1 0 75176 1 0 76177 1 0 77178 1 6 78179 1 1 79180 1 6 80181 1 0 81182 1 0 82183 1 0 83184 1 0 85185 1 6 87186 1 0 87187 1 0 88188 1 1 89189 1 1 90190 1 1 91191 1 0 92192 1 0 93193 1 0 94194 1 0 95195 1 0 96196 1 0 M END

Standard InCHIKey	RYVMUASDIZQXAA-ZPDXFLQCSA-N
Standard InCHI	InChI=1S/C62H100O34/c1-20-18-84-62(12-30(20)86-55-46(79)42(75)38(71)31(13-63)87-55)21(2)36-29(96-62)10-25-23-6-5-22-9-28(26(68)11-61(22,4)24(23)7-8-60(25,36)3)85-56-48(81)44(77)50(35(17-67)91-56)92-59-53(52(41(74)34(16-66)90-59)94-54-45(78)37(70)27(69)19-83-54)95-58-49(82)51(40(73)33(15-65)89-58)93-57-47(80)43(76)39(72)32(14-64)88-57/h5,20-21,23-59,63-82H,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+,57-,58-,59-,60-,61-,62+/m0/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@@H]2[C@@H]([C@@]2(O3)OC[C@@H]([C@H](C2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)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:	1388.61	Volume:	1274.461 ? Van der Waals volume.
Dense:	1.09	LogP:	-0.562 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.347 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.724 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	66.0
TPSA:	533.82 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	20.0	Rings:	12.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.06	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.773	Fsp³:	0.968
MCE-18:	326.066 ? 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:	0.446	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:	0.446	Promiscuous compounds:	0.009

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.816	MDCK Permeability:	-4.876
Pgp-inhibitor:	0.0	Pgp-substrate:	0.998
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):	0.776
20% Bioavailability (F20%):	0.031	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	29.39%	Volume Distribution (VD):	-0.356
Fu:	41.955% ? 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:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.962	CYP3A4-substrate:	0.899
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.007
HLM stability:	0.003 ? 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):

-1.348

Half-life (T1/2):

4.281

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.569	Drug-induced Liver Injury (DILI):	0.985
AMES Toxicity:	1.0	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.008	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.891	Drug-induced Nephrotoxicity:	0.994
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.607
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.947
BCF:	0.839 ? 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:	3.158 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.495 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.513 ? 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 NPC244431 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	26196
0.1-0.2	20579
0.2-0.3	2393
0.3-0.4	500
0.4-0.5	99
0.5-0.6	54
0.6-0.7	23
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.886	High Similarity	NPC210569
0.8319	Intermediate Similarity	NPC263359
0.8246	Intermediate Similarity	NPC31896
0.7692	Intermediate Similarity	NPC256983
0.7623	Intermediate Similarity	NPC79900
0.7377	Intermediate Similarity	NPC248202
0.7143	Intermediate Similarity	NPC208832
0.7143	Intermediate Similarity	NPC32707
0.7094	Intermediate Similarity	NPC308459
0.6769	Remote Similarity	NPC305771
0.6769	Remote Similarity	NPC94072
0.6769	Remote Similarity	NPC169816
0.6694	Remote Similarity	NPC132080
0.6614	Remote Similarity	NPC190939
0.6587	Remote Similarity	NPC167183
0.6538	Remote Similarity	NPC15918
0.6504	Remote Similarity	NPC473518
0.648	Remote Similarity	NPC476112
0.648	Remote Similarity	NPC307534
0.6475	Remote Similarity	NPC115165
0.6452	Remote Similarity	NPC232037
0.6429	Remote Similarity	NPC477811
0.6279	Remote Similarity	NPC470866
0.622	Remote Similarity	NPC470862
0.6183	Remote Similarity	NPC480556
0.6129	Remote Similarity	NPC97700
0.6129	Remote Similarity	NPC184617
0.6129	Remote Similarity	NPC30856
0.6063	Remote Similarity	NPC197003
0.6063	Remote Similarity	NPC232611
0.6043	Remote Similarity	NPC330026
0.6031	Remote Similarity	NPC470867
0.597	Remote Similarity	NPC220836
0.5968	Remote Similarity	NPC300557
0.5891	Remote Similarity	NPC470864
0.5854	Remote Similarity	NPC473601
0.5806	Remote Similarity	NPC602423
0.5802	Remote Similarity	NPC480553
0.5778	Remote Similarity	NPC477807
0.576	Remote Similarity	NPC477809
0.5746	Remote Similarity	NPC94086
0.5746	Remote Similarity	NPC473817
0.5736	Remote Similarity	NPC475625
0.5736	Remote Similarity	NPC116756
0.5736	Remote Similarity	NPC309278
0.5735	Remote Similarity	NPC477808
0.5725	Remote Similarity	NPC83137
0.5714	Remote Similarity	NPC6806
0.5662	Remote Similarity	NPC473505
0.5649	Remote Similarity	NPC480554
0.5645	Remote Similarity	NPC475351
0.5634	Remote Similarity	NPC481190
0.5615	Remote Similarity	NPC32361
0.5565	Remote Similarity	NPC14704
0.5547	Remote Similarity	NPC151134
0.5496	Remote Similarity	NPC475333
0.5496	Remote Similarity	NPC224098
0.5496	Remote Similarity	NPC208383
0.5448	Remote Similarity	NPC233433
0.5448	Remote Similarity	NPC84111
0.5448	Remote Similarity	NPC287483
0.5448	Remote Similarity	NPC470865
0.5403	Remote Similarity	NPC470432
0.5403	Remote Similarity	NPC230507
0.5379	Remote Similarity	NPC470861
0.5369	Remote Similarity	NPC481189
0.5368	Remote Similarity	NPC232054
0.5349	Remote Similarity	NPC51172
0.5349	Remote Similarity	NPC49032
0.5303	Remote Similarity	NPC475550
0.5299	Remote Similarity	NPC218571
0.5299	Remote Similarity	NPC487615
0.5299	Remote Similarity	NPC92710
0.5232	Remote Similarity	NPC329727
0.5227	Remote Similarity	NPC51520
0.5227	Remote Similarity	NPC303069
0.5214	Remote Similarity	NPC224314
0.52	Remote Similarity	NPC329820
0.5191	Remote Similarity	NPC480555
0.5191	Remote Similarity	NPC150372
0.5167	Remote Similarity	NPC181845
0.5081	Remote Similarity	NPC206003
0.5081	Remote Similarity	NPC121453
0.5081	Remote Similarity	NPC473610
0.5075	Remote Similarity	NPC470863
0.5067	Remote Similarity	NPC329807

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC244431 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7838
0.1-0.2	1255
0.2-0.3	52
0.3-0.4	2
0.4-0.5	3
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