NPASS Compound

Natural Product: NPC470862

Natural Product ID	NPC470862
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	O-Methylcapsicoside A
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2271371
PubChem CID	76334189
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 207217 0 0 0 0 0 0 0 0999 V2000 -4.8368 4.6420 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 3.9268 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 3.0382 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1290 2.3840 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 2.0264 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6965 1.0113 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 1.4483 -0.8903 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1659 0.5119 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 0.8012 -2.0951 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2002 -0.1323 -3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -0.0177 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -0.2287 -1.8605 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7716 0.8538 -0.9867 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3220 0.6266 -0.7530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8274 1.6862 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 1.5298 0.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9164 2.7212 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.7502 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.0319 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 1.1726 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 -0.0176 -0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7920 -0.0096 -2.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5326 -1.1265 -2.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9739 -0.9681 -2.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9084 0.0775 -1.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9385 -0.3754 -0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4891 -1.6668 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4405 -2.1024 -1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5234 -1.3926 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8918 -2.4937 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5804 -2.7603 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3193 -2.7753 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7539 -2.6489 1.7024 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4053 -1.3888 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8130 -1.4456 1.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3488 -0.2569 1.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3495 -0.4108 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5868 0.8004 -0.4639 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7501 0.5589 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4066 -0.4204 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9859 1.9111 0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1203 1.9686 1.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9179 0.5661 2.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0315 0.5872 3.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7122 2.8062 2.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8431 3.1189 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5371 -3.8762 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0218 0.7183 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 -1.2644 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 1.5687 -1.7404 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8175 1.0028 -1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4213 2.0220 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8607 1.4666 1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1604 1.7211 1.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2614 2.3650 2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2749 1.7780 3.8024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8607 1.5938 4.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 0.7936 3.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0054 0.4562 3.7958 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9085 0.4599 2.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0799 0.5044 1.3232 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8859 0.6504 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6547 -0.3505 -0.7366 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1936 0.2059 -1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0319 0.7883 -2.7581 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8619 2.3027 -2.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1613 2.7905 -1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4972 0.5300 -2.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6989 -0.9135 -2.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8174 -1.2656 -0.9829 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2437 -2.5539 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0076 -1.2840 -2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4754 -2.2208 -2.8920 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4755 -1.6326 -3.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4167 -2.4741 -4.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.3472 -1.6149 -5.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5977 -1.0354 -6.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2951 -3.1217 -3.1323 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5205 -3.1616 -1.8090 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0852 -3.4279 -2.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0893 -4.4732 -3.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6666 -2.0016 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4961 -4.4490 -3.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1551 0.7126 -3.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7802 -0.5697 2.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0493 -0.1010 3.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4553 -0.5372 4.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2240 0.4794 4.8445 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7129 0.1020 6.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5928 -0.1264 7.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3572 0.7515 3.8881 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4572 -0.2538 2.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1239 -0.4639 2.0584 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1082 0.4286 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7574 -1.4912 3.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2768 2.0510 3.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8618 0.3410 4.8882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -0.0842 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 2.5762 -2.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 5.0227 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 4.6104 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 3.2943 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 3.7139 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 2.9190 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 2.4932 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.5425 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 0.6969 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 1.8404 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -1.1738 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 0.1967 -4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -0.8698 -3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 0.9477 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 -1.2558 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 1.8099 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 1.4477 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 2.6746 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 0.7163 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 2.5525 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.8589 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 -1.0179 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -1.5301 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 0.3145 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 2.0373 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 2.1373 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4752 1.1312 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 0.9668 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 -0.9439 -3.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 -2.1086 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 -0.5875 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0749 1.0936 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4879 -0.4631 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2416 -3.3547 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7118 -2.2541 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0535 -2.8710 -2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8302 -3.7045 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4686 -3.0356 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0425 -3.7949 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8457 -2.0860 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9918 -2.6830 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0189 -0.5772 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2561 -1.0518 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5470 0.3628 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6768 1.0796 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6381 0.1700 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0713 1.5024 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8462 -1.2824 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0331 1.7720 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1356 2.3638 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8658 0.1317 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6002 1.4703 3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8850 3.6674 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8305 2.9648 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1059 -4.7407 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 -3.7401 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6599 -3.9121 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7717 0.4105 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5094 0.8558 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 1.6812 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4445 -2.1979 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.3692 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 -1.1850 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 0.7245 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 0.6335 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 2.5752 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 2.4198 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 2.4288 4.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 2.5609 4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 1.0930 5.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -0.1468 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 -0.3867 3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4439 1.4549 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -0.4182 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8225 -1.0277 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8099 0.4155 -3.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 2.5250 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 2.7930 -3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9706 3.7606 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9476 1.2495 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3001 -1.5094 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3985 -1.4554 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2802 -2.8153 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7311 -2.6058 -3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0337 -3.2476 -4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0599 -2.3439 -5.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9020 -0.8961 -4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8609 -1.6598 -6.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2763 -2.6578 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8646 -4.0120 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4711 -3.7836 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -5.3440 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8060 -1.8277 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1402 -4.8578 -2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8746 1.4942 -4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9985 1.0067 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5679 1.3757 4.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3543 0.8633 6.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2225 -0.8886 6.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9639 0.6339 6.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2981 0.6630 4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2317 0.0883 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0316 -1.4869 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6861 0.1215 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7165 -1.6991 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0578 2.2787 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5938 -0.4743 5.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -0.9254 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 2.6219 -2.5967 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 1 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 0 27 29 1 0 29 30 1 0 27 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 33 47 1 0 26 48 1 0 21 49 1 1 5 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 57 58 1 0 56 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 66 67 1 0 65 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 69 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 79 80 1 0 80 81 1 0 79 82 1 0 78 83 1 0 68 84 1 0 60 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 88 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 92 95 1 0 91 96 1 0 59 97 1 0 51 98 1 0 50 99 1 0 52 3 1 0 61 54 1 0 70 63 1 0 80 73 1 0 93 86 1 0 16 7 1 0 25 21 1 0 43 36 1 0 14 9 1 0 28 24 1 0 22 12 1 0 1100 1 0 2101 1 0 2102 1 0 3103 1 6 5104 1 6 7105 1 6 8106 1 0 8107 1 0 9108 1 6 10109 1 0 10110 1 0 11111 1 0 11112 1 0 12113 1 1 13114 1 6 15115 1 0 15116 1 0 16117 1 1 17118 1 0 18119 1 0 18120 1 0 18121 1 0 19122 1 0 19123 1 0 20124 1 0 20125 1 0 22126 1 6 23127 1 0 23128 1 0 24129 1 6 25130 1 6 26131 1 1 30132 1 0 30133 1 0 30134 1 0 31135 1 0 31136 1 0 32137 1 0 32138 1 0 33139 1 1 34140 1 0 34141 1 0 36142 1 6 38143 1 6 39144 1 0 39145 1 0 40146 1 0 41147 1 1 42148 1 6 43149 1 1 44150 1 0 45151 1 0 46152 1 0 47153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 48158 1 0 49159 1 0 49160 1 0 49161 1 0 50162 1 6 51163 1 6 52164 1 6 54165 1 6 56166 1 1 57167 1 0 57168 1 0 58169 1 0 59170 1 6 60171 1 1 61172 1 6 63173 1 1 65174 1 6 66175 1 0 66176 1 0 67177 1 0 68178 1 1 69179 1 6 70180 1 1 71181 1 0 73182 1 6 75183 1 6 76184 1 0 76185 1 0 77186 1 0 78187 1 1 79188 1 1 80189 1 1 81190 1 0 82191 1 0 83192 1 0 84193 1 0 86194 1 1 88195 1 1 89196 1 0 89197 1 0 90198 1 0 91199 1 1 92200 1 6 93201 1 6 94202 1 0 95203 1 0 96204 1 0 97205 1 0 98206 1 0 99207 1 0 M END

Standard InCHIKey	QKQPATPXWFRSQO-VYIDYXGMSA-N
Standard InCHI	InChI=1S/C64H108O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h22-61,65-85H,6-21H2,1-5H3/t22-,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+,63+,64?/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[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(O3)(OC)CC[C@H](CO[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]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)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
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]

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
MIC	36

Activity Type	# Activity
Organism	36

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
NPT4127	Organism	Pseudomonas stutzeri	Pseudomonas stutzeri	MIC	>	1000.0	ug.mL-1	PMID[19487444]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	1000.0	ug.mL-1	PMID[19487444]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	1000.0	ug.mL-1	PMID[12039561]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	1000.0	ug.mL-1	PMID[19487444]
NPT4130	Organism	Lactobacillus rhamnosus	Lactobacillus rhamnosus	MIC	=	1000.0	ug.mL-1	PMID[19487444]
NPT4131	Organism	Bacillus licheniformis DSM 13=ATCC 14580	Bacillus licheniformis DSM 13=ATCC 14580	MIC	>	1000.0	ug.mL-1	PMID[12039561]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	1000.0	ug.mL-1	PMID[12039561]
NPT6635	Organism	Hanseniaspora guilliermondii	Hanseniaspora guilliermondii	MIC	=	25.0	ug.mL-1	PMID[19114678]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	50.0	ug.mL-1	PMID[1279126]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	50.0	ug.mL-1	PMID[19114678]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PMID[23398362]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1000.0	ug.mL-1	PMID[19487444]
NPT4128	Organism	Lactobacillus fermentum	Lactobacillus fermentum	MIC	=	1000.0	ug.mL-1	PMID[19487444]
NPT4129	Organism	Lactobacillus casei	Lactobacillus casei	MIC	=	1000.0	ug.mL-1	PMID[19487444]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	1000.0	ug.mL-1	PMID[19487444]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	1000.0	ug.mL-1	PMID[19487444]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	1000.0	ug.mL-1	PMID[12039561]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	1000.0	ug.mL-1	PMID[12039561]
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	>	1000.0	ug.mL-1	PMID[12039561]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	=	250.0	ug.mL-1	PMID[12039561]
NPT923	Organism	Rhizopus oryzae	Rhizopus oryzae	MIC	=	125.0	ug.mL-1	PMID[12039561]
NPT4132	Organism	Setophoma terrestris	Setophoma terrestris	MIC	=	125.0	ug.mL-1	PMID[10999467]
NPT3086	Organism	Penicillium expansum	Penicillium expansum	MIC	=	1000.0	ug.mL-1	PMID[12061876]
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	=	25.0	ug.mL-1	PMID[20801038]
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	=	50.0	ug.mL-1	PMID[19114678]
NPT765	Organism	Schizosaccharomyces pombe	Schizosaccharomyces pombe	MIC	=	50.0	ug.mL-1	PMID[19114678]
NPT6379	Organism	Saccharomycodes ludwigii	Saccharomycodes ludwigii	MIC	=	50.0	ug.mL-1	PubChem BioAssay data set
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1000.0	ug.mL-1	PMID[19487444]
NPT6533	Organism	Hanseniaspora vineae	Hanseniaspora vineae	MIC	=	25.0	ug.mL-1	PMID[19114678]
NPT6538	Organism	Hanseniaspora osmophila	Hanseniaspora osmophila	MIC	=	50.0	ug.mL-1	PMID[19114678]

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 NPC470862 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	29149
0.1-0.2	17895
0.2-0.3	2310
0.3-0.4	340
0.4-0.5	61
0.5-0.6	59
0.6-0.7	26
0.7-0.8	0
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8824	High Similarity	NPC232611
0.8558	High Similarity	NPC470864
0.8505	High Similarity	NPC470867
0.8165	Intermediate Similarity	NPC470866
0.8	Intermediate Similarity	NPC115165
0.7798	Intermediate Similarity	NPC83137
0.7685	Intermediate Similarity	NPC470861
0.7607	Intermediate Similarity	NPC263359
0.757	Intermediate Similarity	NPC184617
0.7523	Intermediate Similarity	NPC116756
0.7411	Intermediate Similarity	NPC132080
0.7387	Intermediate Similarity	NPC92710
0.7355	Intermediate Similarity	NPC481190
0.7264	Intermediate Similarity	NPC473601
0.7143	Intermediate Similarity	NPC232037
0.7054	Intermediate Similarity	NPC473518
0.7016	Intermediate Similarity	NPC330026
0.6917	Remote Similarity	NPC210569
0.6786	Remote Similarity	NPC97700
0.6786	Remote Similarity	NPC30856
0.6726	Remote Similarity	NPC51520
0.6726	Remote Similarity	NPC303069
0.6581	Remote Similarity	NPC476112
0.6581	Remote Similarity	NPC307534
0.6549	Remote Similarity	NPC151134
0.6522	Remote Similarity	NPC470863
0.6423	Remote Similarity	NPC220836
0.6355	Remote Similarity	NPC206003
0.6355	Remote Similarity	NPC473610
0.6333	Remote Similarity	NPC31896
0.6325	Remote Similarity	NPC475625
0.625	Remote Similarity	NPC475351
0.625	Remote Similarity	NPC84111
0.625	Remote Similarity	NPC287483
0.625	Remote Similarity	NPC470865
0.6241	Remote Similarity	NPC329820
0.6226	Remote Similarity	NPC294686
0.622	Remote Similarity	NPC244431
0.6216	Remote Similarity	NPC195297
0.6186	Remote Similarity	NPC309278
0.6179	Remote Similarity	NPC94086
0.6179	Remote Similarity	NPC473817
0.6075	Remote Similarity	NPC234352
0.5984	Remote Similarity	NPC79900
0.5981	Remote Similarity	NPC325828
0.5963	Remote Similarity	NPC222731
0.5893	Remote Similarity	NPC107962
0.5873	Remote Similarity	NPC248202
0.5862	Remote Similarity	NPC475643
0.5854	Remote Similarity	NPC233433
0.5766	Remote Similarity	NPC121453
0.5726	Remote Similarity	NPC477811
0.5725	Remote Similarity	NPC481189
0.5702	Remote Similarity	NPC125324
0.5692	Remote Similarity	NPC208832
0.5683	Remote Similarity	NPC329727
0.5667	Remote Similarity	NPC98018
0.5667	Remote Similarity	NPC284104
0.5667	Remote Similarity	NPC103616
0.563	Remote Similarity	NPC51172
0.563	Remote Similarity	NPC49032
0.562	Remote Similarity	NPC329807
0.5606	Remote Similarity	NPC305771
0.5606	Remote Similarity	NPC94072
0.5606	Remote Similarity	NPC169816
0.56	Remote Similarity	NPC256983
0.5581	Remote Similarity	NPC473505
0.5575	Remote Similarity	NPC54619
0.5538	Remote Similarity	NPC273002
0.5536	Remote Similarity	NPC250393
0.5462	Remote Similarity	NPC485603
0.5462	Remote Similarity	NPC477807
0.5455	Remote Similarity	NPC32707
0.5439	Remote Similarity	NPC107188
0.5379	Remote Similarity	NPC15918
0.5372	Remote Similarity	NPC300557
0.5366	Remote Similarity	NPC475319
0.536	Remote Similarity	NPC194207
0.536	Remote Similarity	NPC22779
0.5349	Remote Similarity	NPC262050
0.5328	Remote Similarity	NPC485604
0.5308	Remote Similarity	NPC190939
0.5299	Remote Similarity	NPC6295
0.5268	Remote Similarity	NPC297348
0.5268	Remote Similarity	NPC249204
0.5268	Remote Similarity	NPC48339
0.5268	Remote Similarity	NPC141769
0.5268	Remote Similarity	NPC477547
0.5234	Remote Similarity	NPC480553
0.521	Remote Similarity	NPC160426
0.5207	Remote Similarity	NPC602423
0.5172	Remote Similarity	NPC211354
0.5167	Remote Similarity	NPC485605
0.5161	Remote Similarity	NPC308459
0.5154	Remote Similarity	NPC232054
0.5078	Remote Similarity	NPC480554
0.5075	Remote Similarity	NPC477808
0.5043	Remote Similarity	NPC19400
0.5043	Remote Similarity	NPC477451
0.5041	Remote Similarity	NPC92890
0.5041	Remote Similarity	NPC477809
0.5038	Remote Similarity	NPC480556

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470862 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7897
0.1-0.2	1189
0.2-0.3	56
0.3-0.4	5
0.4-0.5	1
0.5-0.6	2
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
0.5981	Remote Similarity	NPD8171	Phase 2
0.5299	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