NPASS Compound

Natural Product: NPC94188

Natural Product ID	NPC94188
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CMHDLIJKTBWHGX-RQLYAJHYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11126072
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 180189 0 0 0 0 0 0 0 0999 V2000 10.8826 -1.7292 -2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4497 -1.5033 -1.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2080 -2.8747 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7749 -2.8426 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4906 -2.1175 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4210 -2.6433 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3746 -4.0779 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 -1.6812 1.7243 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8788 -0.4678 1.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9855 -0.2410 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -0.6812 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5116 -0.8680 -0.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1339 0.2487 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 0.3775 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.3829 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -0.1116 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -0.2395 -0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2719 -1.6519 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -1.8293 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -1.4872 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3943 -2.7038 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.0217 0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7778 -1.7977 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -2.6651 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -2.0710 0.9008 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5855 -2.9582 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -0.0434 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 0.9282 0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4153 1.6776 -0.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8080 1.4205 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8008 1.8549 1.8284 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5876 1.3034 2.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9020 0.6224 3.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 1.4574 4.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 2.3551 5.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 2.6356 4.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9799 3.1189 6.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 0.2547 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 3.2293 1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 0.1017 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 -0.0620 -0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2208 -0.9506 -1.6597 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3754 -1.9378 -1.7569 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6786 -1.2790 -1.3849 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6051 -0.7238 -0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2710 0.6328 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3143 -0.6239 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7536 -2.1705 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6633 -1.7494 -2.4836 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8227 -2.6870 -3.6439 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4698 -3.9494 -3.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8761 -3.9146 -1.7250 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5016 -2.5912 -1.3397 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5199 -2.5208 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1324 -3.6948 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9250 -1.5052 -1.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8909 -4.8826 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5534 -4.9920 -3.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7058 -2.0698 -4.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4198 -2.5428 -2.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 -0.1407 -2.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 3.0427 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 3.5939 -1.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9975 4.6194 -1.6358 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0491 5.6863 -0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7883 5.9399 0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6966 4.9580 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3122 5.5771 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 4.2947 -1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 6.1039 1.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 6.8898 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 5.2050 -2.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1796 -0.8094 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6459 -0.8717 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0438 0.3219 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1314 0.7930 -0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3857 0.8703 -1.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5484 0.9620 -0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3311 2.0331 0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9218 2.2649 1.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8102 3.7329 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0960 4.4684 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 2.0728 0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0585 1.6694 1.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7154 1.2602 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 -0.2693 -2.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0050 -1.9004 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -0.8704 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5708 -2.6038 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 -0.9201 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1762 -3.4130 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 -3.4294 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5832 -2.4070 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -3.9067 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8547 -4.1135 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8498 -4.7431 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 -4.4115 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -1.4569 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 0.4475 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 0.8588 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -0.7685 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -0.0619 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -1.8095 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 1.2016 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 0.2104 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 1.2031 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 0.8865 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -0.8476 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 0.4617 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -1.9260 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -2.3315 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -1.2310 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -2.9279 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -2.4348 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -3.1894 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -3.4321 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.0500 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -1.0976 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -2.4233 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -2.9160 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -3.6387 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 -3.2112 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -2.5537 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.9100 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 1.5775 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 1.3362 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4971 2.1330 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 1.3882 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 2.0219 2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -0.1684 3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 0.0403 4.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9940 3.1779 6.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 2.5032 7.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 4.1100 6.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 3.5316 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7743 0.9339 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.4461 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1831 -2.7213 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8301 -0.4184 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2199 -1.3946 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7738 0.9042 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9359 0.7187 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4723 1.3852 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2966 -0.7722 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8763 -2.8583 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3715 -4.2001 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0541 -4.2184 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5736 -2.6247 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4618 -2.5869 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0307 -1.6195 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6606 -3.4984 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7035 -5.4939 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6656 -5.3112 -4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1877 -1.3158 -4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 -3.5259 -2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -0.0461 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 2.8318 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 4.0969 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 5.3842 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 6.9479 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 4.1781 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 6.2020 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 6.1429 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 4.7455 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 6.0319 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 6.7561 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 6.0136 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4546 -0.7790 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4667 -1.6422 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4089 0.0843 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3027 1.7962 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6333 -0.0507 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8203 2.9827 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6520 1.6766 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5871 4.0003 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7854 4.0070 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7420 3.9663 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4269 1.0794 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4873 0.8620 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4190 -0.2381 -2.4383 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 2 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 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 32 38 1 0 31 39 1 0 30 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 45 47 1 0 44 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 51 58 1 0 50 59 1 0 43 60 1 0 42 61 1 0 29 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 66 70 1 0 65 71 1 0 64 72 1 0 9 73 1 0 2 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 80 81 1 0 81 82 1 0 80 83 1 0 79 84 1 0 78 85 1 0 77 86 1 0 73 5 1 0 83 76 1 0 25 8 1 0 38 28 1 0 47 41 1 0 56 49 1 0 69 63 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 6 3 91 1 0 3 92 1 0 4 93 1 0 4 94 1 0 7 95 1 0 7 96 1 0 7 97 1 0 8 98 1 1 9 99 1 1 10100 1 0 10101 1 0 11102 1 1 12103 1 6 13104 1 0 13105 1 0 14106 1 0 16107 1 0 16108 1 0 17109 1 1 18110 1 0 18111 1 0 19112 1 0 19113 1 0 21114 1 0 21115 1 0 21116 1 0 22117 1 1 23118 1 0 23119 1 0 24120 1 0 24121 1 0 26122 1 0 26123 1 0 26124 1 0 28125 1 1 29126 1 6 30127 1 6 31128 1 1 32129 1 1 33130 1 0 33131 1 0 37132 1 0 37133 1 0 37134 1 0 39135 1 0 41136 1 6 42137 1 1 43138 1 1 44139 1 6 45140 1 1 46141 1 0 46142 1 0 46143 1 0 49144 1 6 50145 1 6 51146 1 6 52147 1 1 53148 1 6 54149 1 0 54150 1 0 55151 1 0 57152 1 0 58153 1 0 59154 1 0 60155 1 0 61156 1 0 63157 1 6 64158 1 6 65159 1 1 66160 1 6 67161 1 1 68162 1 0 68163 1 0 68164 1 0 70165 1 0 71166 1 0 72167 1 0 74168 1 0 74169 1 0 76170 1 1 77171 1 6 78172 1 1 79173 1 6 80174 1 1 81175 1 0 81176 1 0 82177 1 0 84178 1 0 85179 1 0 86180 1 0 M END

Standard InCHIKey	CMHDLIJKTBWHGX-RQLYAJHYSA-N
Standard InCHI	InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)78-55)84-56-48(73)44(69)40(65)35(19-61)82-56/h9,22,24-25,28-31,33-57,60-61,63-74H,8,10-21H2,1-7H3/t22-,24-,25-,28-,29+,30-,31-,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-/m0/s1
SMILES	C[C@@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1234.6	Volume:	1172.882 ? Van der Waals volume.
Dense:	1.053	LogP:	0.268 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.018 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.265 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	55.0
TPSA:	411.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	14.0	Rings:	10.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.049	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.284	Fsp³:	0.915
MCE-18:	194.973 ? 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:	0.683	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:	0.303	Promiscuous compounds:	0.266

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.967	MDCK Permeability:	-4.862
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):	0.024
20% Bioavailability (F20%):	0.033	30% Bioavailability (F30%):	0.997
50% Bioavailability (F50%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.077
Plasma Protein Binding (PPB):	63.095%	Volume Distribution (VD):	-0.362
Fu:	24.989% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.004

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:	0.007	CYP3A4-substrate:	0.943
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.058 ? 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):

-0.598

Half-life (T1/2):

3.692

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.457	Drug-induced Liver Injury (DILI):	0.991
AMES Toxicity:	0.992	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.02	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.805	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.025	RPMI-8226 Immunitoxicity:	0.249
A549 Cytotoxicity:	0.925	Hek293 Cytotoxicity:	0.346
BCF:	0.909 ? 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:	3.396 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.859 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.841 ? 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
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[10230514]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	rhizomes	SiMao City, Yunnan Province, China	1996-OCT	PMID[11908966]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[12350150]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12956064]
NPO12186	Oplopanax chironium	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15104479]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	root	n.a.	PMID[17611928]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	leaf	n.a.	PMID[18649321]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20715765]
NPO7143	Acacia jacquemontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21894904]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25608854]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33253561]
NPO1133	Zieria laevigata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12268	Aloe littoralis	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11396	Metzgeria furcata	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6266	Anzia hypoleucoides	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8399	Psiadia trinervia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14634	Artemisia balchanorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12093	Papaver orientale	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13831	Cephalotaxus oliveri	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13426	Lemmaphyllum microphyllum	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12093	Papaver orientale	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13831	Cephalotaxus oliveri	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13426	Lemmaphyllum microphyllum	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13527	Solanum ecuadorense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3227	Androsace umbellata	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10094	Daphne gnidioides	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13426	Lemmaphyllum microphyllum	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6266	Anzia hypoleucoides	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13332	Tacca chantrieri	Species	Taccaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12268	Aloe littoralis	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14308	Coleonema pulchrum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14018	Pleurotus salmoneostramineus	Species	Pleurotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13831	Cephalotaxus oliveri	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9487	Penicillium flexuosum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12093	Papaver orientale	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8399	Psiadia trinervia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1576	Anthriscus sylvestris	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7143	Acacia jacquemontii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14634	Artemisia balchanorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11753	Sideroxylon foetidissimum	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5551	Podocarpus sylvestris	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11396	Metzgeria furcata	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1133	Zieria laevigata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11157	Corydalis saxicola	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11909	Othonna arborescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9126	Stevia maimarensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11585	Geijera salicifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10695	Pelargonium zonale	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13723	Salvia eriophora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12186	Oplopanax chironium	Species	Araliaceae	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 NPC94188 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	22612
0.1-0.2	23492
0.2-0.3	2869
0.3-0.4	726
0.4-0.5	108
0.5-0.6	37
0.6-0.7	8
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	Natural Product ID
0.7895	Intermediate Similarity	NPC308140
0.6333	Remote Similarity	NPC102016
0.6333	Remote Similarity	NPC95051
0.6308	Remote Similarity	NPC208832
0.6179	Remote Similarity	NPC309278
0.616	Remote Similarity	NPC23808
0.616	Remote Similarity	NPC87998
0.608	Remote Similarity	NPC218571
0.608	Remote Similarity	NPC487615
0.5902	Remote Similarity	NPC300557
0.5854	Remote Similarity	NPC475182
0.5769	Remote Similarity	NPC475357
0.5738	Remote Similarity	NPC602423
0.5714	Remote Similarity	NPC247037
0.568	Remote Similarity	NPC73243
0.568	Remote Similarity	NPC244086
0.568	Remote Similarity	NPC84956
0.5581	Remote Similarity	NPC92710
0.5556	Remote Similarity	NPC486118
0.5528	Remote Similarity	NPC98696
0.5508	Remote Similarity	NPC128123
0.5504	Remote Similarity	NPC194207
0.5504	Remote Similarity	NPC22779
0.5476	Remote Similarity	NPC150057
0.5476	Remote Similarity	NPC147753
0.5469	Remote Similarity	NPC269297
0.5469	Remote Similarity	NPC222202
0.5462	Remote Similarity	NPC249265
0.5299	Remote Similarity	NPC232054
0.5276	Remote Similarity	NPC6806
0.5267	Remote Similarity	NPC254255
0.5263	Remote Similarity	NPC477811
0.5234	Remote Similarity	NPC480555
0.5234	Remote Similarity	NPC150372
0.5231	Remote Similarity	NPC486386
0.5224	Remote Similarity	NPC287885
0.5217	Remote Similarity	NPC477808
0.5203	Remote Similarity	NPC306991
0.5203	Remote Similarity	NPC94272
0.5159	Remote Similarity	NPC486388
0.5145	Remote Similarity	NPC224314
0.5081	Remote Similarity	NPC470432
0.5081	Remote Similarity	NPC230507
0.5072	Remote Similarity	NPC248202
0.5039	Remote Similarity	NPC48886
0.5039	Remote Similarity	NPC94881

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94188 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7375
0.1-0.2	1707
0.2-0.3	61
0.3-0.4	5
0.4-0.5	1
0.5-0.6	1
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
0.5476	Remote Similarity	NPD8450	Suspended

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