NPASS Compound

Natural Product: NPC247896

Natural Product ID	NPC247896
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QNXAZZVPTXKYTJ-SALOZVTPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [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 181190 0 0 0 0 0 0 0 0999 V2000 11.4152 -3.1486 3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9126 -1.9001 2.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0262 -2.3563 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 -1.2788 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 -2.0685 -0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9162 -1.0948 -1.3822 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6910 -0.9427 -2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5454 -1.6899 -1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3505 -2.2399 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7404 -0.9561 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 -0.7777 -0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7498 0.3897 -0.4228 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3155 0.7238 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.1653 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 1.1782 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 1.6377 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.4161 0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3997 -0.7227 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -0.2359 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.6962 -1.3675 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3110 1.8475 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -0.0639 -1.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2016 -0.3021 -2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -1.1591 -2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.7014 -1.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9784 0.6431 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 0.4042 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 0.0024 0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6031 0.9755 0.3783 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6236 0.5407 1.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0685 -0.8727 1.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8515 -1.7198 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0645 -3.2012 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -3.7023 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 -1.3039 0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 -1.2813 1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2777 -1.5283 1.1058 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9480 -2.7667 1.5767 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3878 -2.9162 1.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0894 -1.5881 1.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3052 -0.5314 0.6968 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9592 0.8130 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2359 1.3551 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 -0.3886 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4299 -1.6678 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3158 -1.5902 2.0637 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.3820 -0.5816 1.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.7494 -1.2708 1.6912 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.6497 -2.2668 0.5567 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4626 -3.1605 0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8068 -4.6338 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9600 -2.8641 2.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6000 -1.6791 -0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9163 -1.9690 2.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4455 0.2998 2.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9664 -3.9563 1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2800 -3.8862 1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 1.3989 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 2.2893 0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 3.0877 -0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1969 4.2800 -0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3257 4.9037 -1.7761 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9767 5.4733 -2.1268 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9438 4.8511 -1.2147 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5999 5.0921 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 3.4971 -1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 6.8568 -1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 3.8870 -2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 3.9821 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -2.5801 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4169 -2.9765 -0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9572 -3.9543 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 -1.2546 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9050 -0.0977 1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0011 0.5237 0.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8594 0.7968 -0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3222 2.1993 -0.8902 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3986 3.1647 -0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0429 2.5799 0.8333 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4339 3.7305 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3273 4.5747 1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1491 1.7427 1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3637 3.2482 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 2.3679 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1118 0.6953 -1.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5649 -3.7289 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -2.7954 4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0156 -3.7237 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4061 -1.2743 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 -3.0688 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 -2.9885 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -0.7042 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7532 -0.6270 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8817 -0.1253 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0190 0.1336 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 -1.5202 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -1.3140 -3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -2.4495 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -2.9752 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -0.1721 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -1.2678 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 -1.7367 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.2773 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 1.5811 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.0870 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.5305 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 2.3024 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 2.2491 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.1002 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.1368 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -1.5202 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.1063 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 0.2681 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 2.1284 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.7138 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.4781 -3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.1165 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 0.6345 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -0.8121 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -2.2273 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 -1.0107 -3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 1.3329 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6949 0.4800 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 1.2055 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -0.1127 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 0.9532 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 0.4237 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -0.8192 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -1.5100 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -3.4707 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 -3.6486 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 -2.9209 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1720 -1.4761 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9255 -2.8205 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 -3.1556 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0702 -1.4737 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9752 -0.8787 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2745 1.5551 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8858 0.7467 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1031 1.8332 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8582 -1.4137 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2029 0.0670 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5396 -0.5346 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5499 -2.9368 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7026 -3.0234 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3824 -4.9505 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4205 -4.9315 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8492 -5.1886 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9249 -2.3639 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8114 -1.8182 3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0464 -0.1035 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7172 -3.8437 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9515 -4.4539 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 1.8021 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 2.4397 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 5.0355 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 5.6257 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 5.2630 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 5.4318 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 4.3949 -2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 5.0505 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 6.1366 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 7.1519 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 3.7867 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0731 4.7934 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4905 -3.5802 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8679 -4.5257 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 -4.7371 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7035 -1.9324 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8783 -1.1093 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9119 -0.0580 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1406 0.1008 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0437 2.3674 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9864 4.1799 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9028 1.9844 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5565 4.3573 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8721 3.3116 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0738 4.7579 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1991 2.7623 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7505 3.2264 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5698 -0.1572 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 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 32 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 49 53 1 0 48 54 1 0 47 55 1 0 39 56 1 0 38 57 1 0 30 58 1 0 29 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 64 66 1 0 63 67 1 0 62 68 1 0 61 69 1 0 9 70 1 0 5 71 1 6 71 72 1 0 2 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 80 81 1 0 79 82 1 0 78 83 1 0 77 84 1 0 76 85 1 0 70 5 1 0 82 75 1 0 25 8 1 0 35 28 1 0 44 37 1 0 52 46 1 0 66 60 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 1 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 6 94 1 1 7 95 1 0 7 96 1 0 7 97 1 0 8 98 1 6 9 99 1 6 10100 1 0 10101 1 0 11102 1 6 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 1 31128 1 6 32129 1 1 33130 1 0 33131 1 0 34132 1 0 37133 1 6 38134 1 1 39135 1 6 40136 1 1 41137 1 6 42138 1 0 42139 1 0 43140 1 0 46141 1 1 47142 1 6 48143 1 6 49144 1 6 50145 1 6 51146 1 0 51147 1 0 51148 1 0 53149 1 0 54150 1 0 55151 1 0 56152 1 0 57153 1 0 58154 1 0 60155 1 6 61156 1 1 62157 1 1 63158 1 6 64159 1 1 65160 1 0 65161 1 0 65162 1 0 67163 1 0 68164 1 0 69165 1 0 72166 1 0 72167 1 0 72168 1 0 73169 1 0 73170 1 0 75171 1 6 76172 1 6 77173 1 6 78174 1 1 79175 1 6 80176 1 0 80177 1 0 81178 1 0 83179 1 0 84180 1 0 85181 1 0 M END

Standard InCHIKey	QNXAZZVPTXKYTJ-SALOZVTPSA-N
Standard InCHI	InChI=1S/C58H96O27/c1-22(21-75-51-43(69)41(67)38(64)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-53-45(71)40(66)37(63)25(4)77-53)47(73)49(34(20-61)81-55)83-54-46(72)42(68)48(33(19-60)80-54)82-52-44(70)39(65)36(62)24(3)76-52/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23+,24+,25+,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-/m1/s1
SMILES	C[C@H](CC[C@@]1([C@@H](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](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1224.61	Volume:	1160.859 ? Van der Waals volume.
Dense:	1.055	LogP:	0.219 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.077 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.86 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	54.0
TPSA:	414.21 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	15.0	Rings:	10.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.059	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.322	Fsp³:	0.966
MCE-18:	199.789 ? 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:	0.59	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.424	Promiscuous compounds:	0.008

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.875	MDCK Permeability:	-4.971
Pgp-inhibitor:	0.0	Pgp-substrate:	0.955
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):	0.919
20% Bioavailability (F20%):	0.201	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.003
Plasma Protein Binding (PPB):	43.684%	Volume Distribution (VD):	-0.326
Fu:	37.758% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.003
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:	0.947	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.988
HLM stability:	0.032 ? 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):

-0.899

Half-life (T1/2):

3.959

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.014
Human Hepatotoxicity (H-HT):	0.388	Drug-induced Liver Injury (DILI):	0.921
AMES Toxicity:	0.973	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.004	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.307	Drug-induced Nephrotoxicity:	0.893
Genotoxicity:	0.009	RPMI-8226 Immunitoxicity:	0.373
A549 Cytotoxicity:	0.919	Hek293 Cytotoxicity:	0.625
BCF:	1.587 ? 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:	3.46 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.706 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.929 ? 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
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15388977]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	stem	n.a.	PMID[17202689]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[20628994]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	seeds	n.a.	n.a.	PMID[25299458]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36128855]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36677629]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39375628]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39519627]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11245	Pelvetia canaliculata	Species	Fucaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8744	Clematis recta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5375	Hyptis oblongifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3356	Bryophyllum fedtschenkoi	Species	Spathidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11245	Pelvetia canaliculata	Species	Fucaceae	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 NPC247896 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	24257
0.1-0.2	22031
0.2-0.3	2619
0.3-0.4	707
0.4-0.5	123
0.5-0.6	56
0.6-0.7	27
0.7-0.8	0
0.8-0.85	9
0.85-0.9	2
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9596	High Similarity	NPC194207
0.9596	High Similarity	NPC22779
0.9135	High Similarity	NPC232054
0.8529	High Similarity	NPC480555
0.8529	High Similarity	NPC150372
0.8235	Intermediate Similarity	NPC470433
0.8235	Intermediate Similarity	NPC46190
0.8235	Intermediate Similarity	NPC171073
0.8113	Intermediate Similarity	NPC269297
0.8113	Intermediate Similarity	NPC222202
0.8037	Intermediate Similarity	NPC475333
0.8037	Intermediate Similarity	NPC224098
0.8037	Intermediate Similarity	NPC309278
0.8037	Intermediate Similarity	NPC208383
0.7909	Intermediate Similarity	NPC480553
0.7727	Intermediate Similarity	NPC480554
0.7642	Intermediate Similarity	NPC248746
0.7573	Intermediate Similarity	NPC470432
0.7573	Intermediate Similarity	NPC230507
0.757	Intermediate Similarity	NPC6806
0.7565	Intermediate Similarity	NPC480556
0.75	Intermediate Similarity	NPC224314
0.7477	Intermediate Similarity	NPC477809
0.7455	Intermediate Similarity	NPC247037
0.7431	Intermediate Similarity	NPC73243
0.7431	Intermediate Similarity	NPC244086
0.7431	Intermediate Similarity	NPC84956
0.7407	Intermediate Similarity	NPC42171
0.7345	Intermediate Similarity	NPC23808
0.7345	Intermediate Similarity	NPC87998
0.7339	Intermediate Similarity	NPC475182
0.7264	Intermediate Similarity	NPC113044
0.7264	Intermediate Similarity	NPC283829
0.7264	Intermediate Similarity	NPC161676
0.7105	Intermediate Similarity	NPC249265
0.7091	Intermediate Similarity	NPC300557
0.708	Intermediate Similarity	NPC32361
0.7069	Intermediate Similarity	NPC308140
0.6909	Remote Similarity	NPC602423
0.6783	Remote Similarity	NPC13193
0.6759	Remote Similarity	NPC94272
0.6759	Remote Similarity	NPC6295
0.6721	Remote Similarity	NPC477808
0.6699	Remote Similarity	NPC181845
0.6696	Remote Similarity	NPC475550
0.6695	Remote Similarity	NPC477811
0.6607	Remote Similarity	NPC475643
0.6508	Remote Similarity	NPC263359
0.6486	Remote Similarity	NPC14704
0.6481	Remote Similarity	NPC19400
0.6441	Remote Similarity	NPC254255
0.641	Remote Similarity	NPC486386
0.6372	Remote Similarity	NPC98696
0.6348	Remote Similarity	NPC124677
0.6306	Remote Similarity	NPC485595
0.6261	Remote Similarity	NPC122819
0.6239	Remote Similarity	NPC102016
0.6239	Remote Similarity	NPC95051
0.623	Remote Similarity	NPC31896
0.6218	Remote Similarity	NPC116756
0.6195	Remote Similarity	NPC305423
0.6116	Remote Similarity	NPC470864
0.6106	Remote Similarity	NPC195297
0.6098	Remote Similarity	NPC287885
0.6068	Remote Similarity	NPC249553
0.5984	Remote Similarity	NPC218571
0.5984	Remote Similarity	NPC487615
0.5981	Remote Similarity	NPC165439
0.5965	Remote Similarity	NPC141433
0.5929	Remote Similarity	NPC107962
0.5913	Remote Similarity	NPC160426
0.5891	Remote Similarity	NPC210569
0.5873	Remote Similarity	NPC470866
0.5872	Remote Similarity	NPC325828
0.5798	Remote Similarity	NPC471464
0.5772	Remote Similarity	NPC232611
0.568	Remote Similarity	NPC470862
0.5678	Remote Similarity	NPC486388
0.5639	Remote Similarity	NPC305771
0.5639	Remote Similarity	NPC94072
0.5639	Remote Similarity	NPC169816
0.563	Remote Similarity	NPC265275
0.5625	Remote Similarity	NPC477451
0.562	Remote Similarity	NPC128572
0.5615	Remote Similarity	NPC477807
0.5603	Remote Similarity	NPC15249
0.5603	Remote Similarity	NPC306991
0.5603	Remote Similarity	NPC25455
0.5574	Remote Similarity	NPC97700
0.5574	Remote Similarity	NPC30856
0.5546	Remote Similarity	NPC40440
0.5537	Remote Similarity	NPC182900
0.5478	Remote Similarity	NPC306131
0.5478	Remote Similarity	NPC211354
0.5478	Remote Similarity	NPC200802
0.5446	Remote Similarity	NPC297348
0.5446	Remote Similarity	NPC249204
0.5446	Remote Similarity	NPC48339
0.5446	Remote Similarity	NPC141769
0.5446	Remote Similarity	NPC477547
0.544	Remote Similarity	NPC475625
0.5439	Remote Similarity	NPC250393
0.5433	Remote Similarity	NPC83137
0.5414	Remote Similarity	NPC15918
0.5366	Remote Similarity	NPC150057
0.5366	Remote Similarity	NPC147753
0.5345	Remote Similarity	NPC107188
0.5323	Remote Similarity	NPC184617
0.5315	Remote Similarity	NPC486114
0.5294	Remote Similarity	NPC244431
0.5271	Remote Similarity	NPC132080
0.5268	Remote Similarity	NPC485594
0.5259	Remote Similarity	NPC206003
0.5259	Remote Similarity	NPC473610
0.5207	Remote Similarity	NPC475351
0.5203	Remote Similarity	NPC92890
0.5167	Remote Similarity	NPC70204
0.5159	Remote Similarity	NPC115165
0.5124	Remote Similarity	NPC470748
0.5043	Remote Similarity	NPC222731
0.5039	Remote Similarity	NPC232037

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC247896 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7653
0.1-0.2	1427
0.2-0.3	60
0.3-0.4	6
0.4-0.5	0
0.5-0.6	3
0.6-0.7	1
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
0.6261	Remote Similarity	NPD8449	Approved
0.5872	Remote Similarity	NPD8171	Phase 2
0.5366	Remote Similarity	NPD8450	Suspended
0.5339	Remote Similarity	NPD8170	Phase 2

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