NPASS Compound

Natural Product: NPC482012

Natural Product ID	NPC482012
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BIORUDWQCBPPTK-RKMDCFTPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44559253
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 199209 0 0 0 0 0 0 0 0999 V2000 -7.0086 0.7028 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5179 0.8124 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 -0.1585 -2.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6647 -0.5310 -1.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1113 -0.6349 -1.0366 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6263 0.5322 -0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5857 1.1075 0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9693 1.7105 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 2.7489 1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0660 2.8059 1.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8908 3.2859 2.7983 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1973 4.7671 2.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2158 4.8932 1.5659 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6675 3.9570 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3124 3.8021 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3180 6.1954 1.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0647 5.4356 2.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1243 2.6087 2.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6157 0.0709 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8485 0.1031 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6023 -0.4772 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 0.4388 -0.1232 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9058 0.2895 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -0.9486 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -0.9294 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0736 -2.2445 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 0.2684 -0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1189 0.6382 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.0957 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -0.0389 0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1640 -1.0292 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.7289 0.9117 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0941 -1.9239 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -1.8624 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -0.8073 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -0.8477 1.8358 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8382 -1.9530 2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -1.9222 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -2.4215 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 -2.9639 4.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -0.5893 4.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 0.5003 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 0.4419 2.1358 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5141 1.6937 1.7418 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3467 1.5081 0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3972 0.4501 1.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6719 0.9069 2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 2.7298 0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 2.5214 2.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 0.5962 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 0.6684 2.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 0.6724 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0039 0.8350 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3794 -0.0965 -1.5785 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5924 0.6069 -2.9100 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4508 1.8350 -2.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5293 2.2169 -1.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1295 3.5543 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4713 3.6773 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2430 2.9061 -0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3578 2.1665 -1.1076 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4049 2.0496 -0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7523 2.5576 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7247 2.4210 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8221 2.9068 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9561 3.7907 0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5341 0.7167 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0040 0.9001 -1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 2.2036 -0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6949 1.7507 -3.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 0.9644 -3.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -0.7723 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4139 -2.1552 -1.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3639 -2.6424 -2.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8032 -3.9922 -1.9478 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3132 -4.1072 -1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6281 -5.3836 -1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 -4.0961 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8439 -2.7834 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3594 -4.9481 -2.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7671 -2.7282 -3.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.3810 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -0.5356 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 1.8107 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3153 1.4170 -1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3505 -1.8131 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3313 -2.6063 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8531 -4.0218 -1.0938 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9900 -4.9773 -1.0669 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3059 -4.3293 -1.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5656 -3.1214 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3840 -2.6194 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4485 -3.9828 -2.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0934 -5.6304 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0961 -4.2035 -2.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 2.0101 -3.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 0.8854 -4.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 1.4650 -5.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1779 -0.3281 -5.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3207 -1.6513 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7401 -0.6902 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4102 0.0640 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0655 1.9238 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0112 2.0137 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4291 0.9088 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5309 1.8577 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3870 3.1081 3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6024 5.1039 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2220 4.5676 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9033 4.4601 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2565 3.0219 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8838 6.3595 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3108 6.1358 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7360 3.0712 3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7157 1.1718 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 1.4504 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 0.0711 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 1.1959 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -1.8092 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 -1.0531 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.4107 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 -2.3838 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 4.4303 -3.8222 4.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 -0.3454 4.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -0.6416 5.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 0.5454 4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 1.4715 3.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 2.3398 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.4414 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 1.6601 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 1.4981 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 0.0845 3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 3.4505 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 3.3795 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 0.8036 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -0.8787 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 -0.0914 -3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 2.7160 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1043 1.4428 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6272 4.3490 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9508 3.9217 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6417 2.3012 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7971 2.8086 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6310 3.6463 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1014 2.0358 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9945 1.4831 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2916 2.2291 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6286 3.4386 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7488 0.1602 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1827 0.9026 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8009 1.1132 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 1.7498 -4.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3655 -2.4064 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2725 -1.9967 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 -3.9934 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7499 -3.2971 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 -5.9703 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2566 -4.7314 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8487 -4.5893 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4449 -5.1987 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3584 -2.2331 -4.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 -1.2476 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 0.0693 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -0.9909 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 2.1681 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 2.4815 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 1.7657 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2473 1.1075 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6238 -2.1202 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1786 -4.2843 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8563 -5.8168 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0998 -5.0731 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0446 -2.3421 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2083 -3.3584 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1403 -4.6617 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0324 -5.7791 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6339 -5.0928 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8541 2.4558 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 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 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 12 17 1 0 11 18 1 0 7 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 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 1 45 48 1 0 44 49 1 0 43 50 1 6 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 65 66 1 0 62 67 1 1 61 68 1 0 57 69 1 0 56 70 1 0 55 71 1 0 54 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 75 78 1 0 78 79 1 0 75 80 1 6 74 81 1 0 27 82 1 0 82 83 1 0 82 84 1 0 6 85 1 0 5 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 89 94 1 0 88 95 1 0 2 96 1 0 20 4 1 0 82 22 1 0 92 87 1 0 15 10 1 0 32 25 1 0 46 35 1 0 69 53 1 0 79 73 1 0 46 30 1 0 66 60 1 0 43 36 1 0 1 97 1 0 1 98 1 0 1 99 1 0 4100 1 6 5101 1 6 6102 1 1 7103 1 6 8104 1 0 8105 1 0 10106 1 6 11107 1 1 12108 1 1 13109 1 1 14110 1 0 14111 1 0 16112 1 0 17113 1 0 18114 1 0 20115 1 6 22116 1 1 23117 1 0 23118 1 0 24119 1 0 24120 1 0 26121 1 0 26122 1 0 26123 1 0 27124 1 1 28125 1 0 28126 1 0 29127 1 0 29128 1 0 31129 1 0 31130 1 0 31131 1 0 32132 1 1 33133 1 0 33134 1 0 34135 1 0 36136 1 6 37137 1 0 37138 1 0 39139 1 0 39140 1 0 39141 1 0 40142 1 0 40143 1 0 40144 1 0 41145 1 0 41146 1 0 42147 1 0 42148 1 0 44149 1 6 45150 1 6 47151 1 0 47152 1 0 47153 1 0 48154 1 0 49155 1 0 53156 1 1 54157 1 6 55158 1 6 56159 1 6 57160 1 1 58161 1 0 58162 1 0 60163 1 1 61164 1 6 63165 1 0 63166 1 0 64167 1 0 65168 1 0 65169 1 0 67170 1 0 68171 1 0 70172 1 0 71173 1 0 73174 1 6 74175 1 6 76176 1 0 76177 1 0 77178 1 0 78179 1 0 78180 1 0 80181 1 0 81182 1 0 83183 1 0 83184 1 0 83185 1 0 84186 1 0 84187 1 0 84188 1 0 85189 1 0 87190 1 6 88191 1 1 89192 1 6 90193 1 1 91194 1 0 91195 1 0 93196 1 0 94197 1 0 95198 1 0 96199 1 0 M END

Standard InCHIKey	BIORUDWQCBPPTK-RKMDCFTPSA-N
Standard InCHI	InChI=1S/C64H103NO31/c1-26(68)65-36-44(94-52-43(77)38(72)30(70)19-86-52)40(74)32(21-87-51-42(76)37(71)29(69)18-85-51)91-50(36)93-35-12-13-59(6)33(58(35,4)5)11-14-60(7)34(59)10-9-27-28-17-57(2,3)15-16-64(28,47(79)46(78)61(27,60)8)56(82)96-53-45(95-55-49(81)63(84,23-67)25-90-55)41(75)39(73)31(92-53)20-88-54-48(80)62(83,22-66)24-89-54/h9,28-55,66-67,69-81,83-84H,10-25H2,1-8H3,(H,65,68)/t28-,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-,59-,60+,61-,62+,63+,64+/m0/s1
SMILES	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4([C@@H]([C@@H]([C@@]32C)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@](CO)(CO3)O)O)O2)O)O)O[C@H]2[C@@H]([C@@](CO)(CO2)O)O)C1(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12551	Entada pursaetha	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16124758]
NPO12551	Entada pursaetha	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12551	Entada pursaetha	Species	Fabaceae	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

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
NPT393	Cell line	HCT-116	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[16124758]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[16124758]

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 NPC482012 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	22719
0.1-0.2	24016
0.2-0.3	2274
0.3-0.4	538
0.4-0.5	273
0.5-0.6	34
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9304	High Similarity	NPC482011
0.8049	Intermediate Similarity	NPC482010
0.5933	Remote Similarity	NPC475584
0.5933	Remote Similarity	NPC475152
0.5564	Remote Similarity	NPC172365
0.553	Remote Similarity	NPC609281
0.5496	Remote Similarity	NPC481079
0.5493	Remote Similarity	NPC309223
0.54	Remote Similarity	NPC489208
0.5379	Remote Similarity	NPC606145
0.5373	Remote Similarity	NPC210729
0.5373	Remote Similarity	NPC82931
0.5373	Remote Similarity	NPC606553
0.5357	Remote Similarity	NPC476113
0.5306	Remote Similarity	NPC489209
0.5294	Remote Similarity	NPC607904
0.5255	Remote Similarity	NPC123522
0.5238	Remote Similarity	NPC102505
0.5238	Remote Similarity	NPC488514
0.5211	Remote Similarity	NPC13998
0.5185	Remote Similarity	NPC104137
0.5185	Remote Similarity	NPC207738
0.5185	Remote Similarity	NPC26626
0.5175	Remote Similarity	NPC470876
0.5168	Remote Similarity	NPC480422
0.5115	Remote Similarity	NPC488526
0.5105	Remote Similarity	NPC480418
0.5096	Remote Similarity	NPC475394
0.5075	Remote Similarity	NPC470914
0.5072	Remote Similarity	NPC610461
0.5071	Remote Similarity	NPC609305
0.5067	Remote Similarity	NPC8524
0.5038	Remote Similarity	NPC73829
0.5035	Remote Similarity	NPC283417
0.5035	Remote Similarity	NPC200049
0.5033	Remote Similarity	NPC33012

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC482012 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6700
0.1-0.2	2412
0.2-0.3	36
0.3-0.4	2
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