NPASS Compound

Natural Product: NPC488618

Natural Product ID	NPC488618
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ITCLZCQAYVLWPY-LDTNTTFZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44584017
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 2D 219230 0 0 0 0 0 0 0 0999 V2000 10.9363 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1968 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9468 -3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1968 -5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6968 -5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 -4.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 4.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 3.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8886 2.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2981 3.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5586 4.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3086 6.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0586 7.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4095 5.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7981 3.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6386 1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 2.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3300 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 -0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2186 -1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6281 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1281 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8886 0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9686 -3.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2186 -4.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6281 -4.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8886 -6.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 -7.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3300 -6.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 -5.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 -8.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6386 -7.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1281 -4.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 -2.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8300 0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 9.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 11.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3296 11.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 12.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0314 13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4410 14.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6968 -2.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -6.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8082 -7.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -8.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6968 -9.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 -10.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 -9.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 -8.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 -11.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -11.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3668 -9.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6063 -5.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0958 -2.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6758 0.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4135 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4591 -1.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6063 -1.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0958 -4.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1183 -6.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 -5.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9238 -2.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 -2.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -5.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -5.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -7.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 2.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 1.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 2.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 3.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 -0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -1.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 3.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 4.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 3.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 6.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 8.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 6.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 12.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 11.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 10.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 10.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 11.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 8.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 10.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 7.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 8.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 5.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 2.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 3.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 4.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 5.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 2.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6409 4.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 6.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2477 3.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0070 1.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7367 1.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0202 4.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6894 5.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0096 6.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3086 8.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8402 4.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1274 1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0878 1.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 2.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 -0.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 -2.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0667 -2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6281 -1.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1281 -2.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1281 0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 -3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0667 -3.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3502 -6.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7625 -8.4831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8300 -6.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8914 -8.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 -8.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0525 -9.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0309 -6.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 -3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 10.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 11.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 14.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 15.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 15.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5900 13.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -3.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -2.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -3.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -0.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -6.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -3.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -7.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -8.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -7.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 -6.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -7.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1856 -10.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8733 -11.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -9.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -10.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -11.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 -12.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8054 -10.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8668 -7.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5054 -3.3512 0.0000 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 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 1 38 42 1 0 37 43 1 6 43 44 2 0 43 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 51 52 1 0 50 53 1 0 49 54 1 0 48 55 1 0 47 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 61 63 1 0 60 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 67 72 1 0 66 73 1 0 59 74 1 0 58 75 1 0 35 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 79 80 2 0 80 81 1 0 81 82 2 0 82 83 1 0 83 84 2 0 84 85 1 0 21 86 1 0 86 87 1 0 86 88 1 0 12 89 1 0 89 90 2 3 90 91 1 0 90 92 1 0 11 93 1 0 10 94 1 0 6 95 1 0 5 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 100103 1 0 99104 1 0 98105 1 0 4106 1 0 3107 1 0 95 2 1 0 102 97 1 0 14 9 1 0 86 16 1 0 26 19 1 0 40 29 1 0 53 46 1 0 63 57 1 0 70 65 1 0 84 79 1 0 40 24 1 0 37 30 1 0 1108 1 0 1109 1 0 1110 1 0 2111 1 1 3112 1 1 4113 1 1 5114 1 6 6115 1 1 8116 1 0 8117 1 0 9118 1 1 10119 1 6 11120 1 1 12121 1 6 13122 1 1 16123 1 1 17124 1 0 17125 1 0 18126 1 0 18127 1 0 20128 1 0 20129 1 0 20130 1 0 21131 1 1 22132 1 0 22133 1 0 23134 1 0 23135 1 0 25136 1 0 25137 1 0 25138 1 0 26139 1 1 27140 1 0 27141 1 0 28142 1 0 30143 1 6 31144 1 0 31145 1 0 33146 1 0 33147 1 0 33148 1 0 34149 1 0 34150 1 0 34151 1 0 35152 1 1 36153 1 0 36154 1 0 38155 1 6 39156 1 0 39157 1 0 41158 1 0 41159 1 0 41160 1 0 42161 1 0 46162 1 6 47163 1 1 48164 1 6 49165 1 1 50166 1 6 51167 1 0 51168 1 0 52169 1 0 54170 1 0 55171 1 0 57172 1 6 58173 1 1 59174 1 1 60175 1 6 61176 1 1 62177 1 0 62178 1 0 62179 1 0 65180 1 1 66181 1 6 67182 1 1 68183 1 6 69184 1 0 69185 1 0 71186 1 0 72187 1 0 73188 1 0 74189 1 0 75190 1 0 80191 1 0 81192 1 0 82193 1 0 83194 1 0 85195 1 0 85196 1 0 87197 1 0 87198 1 0 87199 1 0 88200 1 0 88201 1 0 88202 1 0 91203 1 0 91204 1 0 91205 1 0 92206 1 0 93207 1 0 94208 1 0 97209 1 6 98210 1 1 99211 1 6 100212 1 1 101213 1 0 101214 1 0 103215 1 0 104216 1 0 105217 1 0 106218 1 0 107219 1 0 M END

Standard InCHIKey	ITCLZCQAYVLWPY-LDTNTTFZSA-N
Standard InCHI	InChI=1S/C73H112N2O32/c1-28-45(81)51(87)58(105-63-55(91)47(83)36(79)26-96-63)65(98-28)97-27-38-49(85)50(86)44(75-30(3)77)61(101-38)103-42-18-19-70(8)39(69(42,6)7)17-20-71(9)40(70)16-15-32-33-21-68(4,5)43(102-60(93)31-13-11-12-14-34(31)74)23-73(33,41(80)22-72(32,71)10)67(94)107-66-59(52(88)48(84)37(24-76)100-66)106-64-56(92)53(89)57(29(2)99-64)104-62-54(90)46(82)35(78)25-95-62/h11-15,28-29,33,35-59,61-66,76,78-92H,16-27,74H2,1-10H3,(H,75,77)/t28-,29+,33+,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-,61+,62+,63+,64+,65-,66+,70+,71-,72-,73-/m1/s1
SMILES	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@H](C[C@@]5([C@@H](C[C@@]43C)O)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)OC(=O)c3ccccc3N)C2(C)C)N=C(C)O)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1528.72	Volume:	1453.311 ? Van der Waals volume.
Dense:	1.052	LogP:	0.054 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.905 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.292 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	71.0
TPSA:	536.42 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	19.0	Rings:	12.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.019	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.646	Fsp³:	0.849
MCE-18:	351.63 ? 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:	0.864	Fluc inhibitor:	0.03 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.159 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.076	Promiscuous compounds:	0.049

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.687	MDCK Permeability:	-5.039
Pgp-inhibitor:	0.0	Pgp-substrate:	0.915
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):	0.141
20% Bioavailability (F20%):	0.063	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.001
Plasma Protein Binding (PPB):	64.824%	Volume Distribution (VD):	-0.391
Fu:	26.639% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
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:	0.096	CYP3A4-substrate:	0.999
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.006 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-1.032

Half-life (T1/2):

5.013

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.956	Drug-induced Liver Injury (DILI):	0.999
AMES Toxicity:	0.994	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:	0.598	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.986	RPMI-8226 Immunitoxicity:	0.278
A549 Cytotoxicity:	0.594	Hek293 Cytotoxicity:	0.527
BCF:	0.502 ? 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:	3.764 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.999 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.731 ? 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
NPO7820	Albizia grandibracteata	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[15974615]
NPO7820	Albizia grandibracteata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7820	Albizia grandibracteata	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
NPT91	Cell line	KB	Homo sapiens	IC50	=	1300.0	nM	PMID[15974615]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	400.0	nM	PMID[15974615]

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 NPC488618 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	20811
0.1-0.2	25732
0.2-0.3	2495
0.3-0.4	525
0.4-0.5	223
0.5-0.6	42
0.6-0.7	22
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9632	High Similarity	NPC488619
0.9155	High Similarity	NPC488620
0.7351	Intermediate Similarity	NPC13989
0.7134	Intermediate Similarity	NPC113620
0.7037	Intermediate Similarity	NPC172365
0.6975	Remote Similarity	NPC265699
0.6937	Remote Similarity	NPC100612
0.6867	Remote Similarity	NPC174336
0.6706	Remote Similarity	NPC187497
0.6522	Remote Similarity	NPC207738
0.6475	Remote Similarity	NPC210729
0.6475	Remote Similarity	NPC82931
0.6442	Remote Similarity	NPC482013
0.6433	Remote Similarity	NPC329893
0.6319	Remote Similarity	NPC222951
0.6273	Remote Similarity	NPC300655
0.6273	Remote Similarity	NPC196874
0.6258	Remote Similarity	NPC478559
0.6258	Remote Similarity	NPC478560
0.6164	Remote Similarity	NPC484830
0.6062	Remote Similarity	NPC484831
0.6061	Remote Similarity	NPC311178
0.6049	Remote Similarity	NPC484829
0.6023	Remote Similarity	NPC319719
0.6012	Remote Similarity	NPC233223
0.6012	Remote Similarity	NPC183816
0.6012	Remote Similarity	NPC43589
0.5975	Remote Similarity	NPC475177
0.5971	Remote Similarity	NPC105800
0.5906	Remote Similarity	NPC322904
0.5894	Remote Similarity	NPC470876
0.5854	Remote Similarity	NPC329878
0.5799	Remote Similarity	NPC475444
0.5799	Remote Similarity	NPC473679
0.578	Remote Similarity	NPC324933
0.5776	Remote Similarity	NPC489208
0.5705	Remote Similarity	NPC482010
0.5696	Remote Similarity	NPC489209
0.565	Remote Similarity	NPC488201
0.5616	Remote Similarity	NPC104137
0.5616	Remote Similarity	NPC26626
0.5577	Remote Similarity	NPC309223
0.5536	Remote Similarity	NPC220838
0.5535	Remote Similarity	NPC102505
0.5535	Remote Similarity	NPC488514
0.5533	Remote Similarity	NPC243680
0.5497	Remote Similarity	NPC603137
0.5467	Remote Similarity	NPC123522
0.5455	Remote Similarity	NPC232237
0.5419	Remote Similarity	NPC488204
0.5419	Remote Similarity	NPC286457
0.5333	Remote Similarity	NPC488202
0.5294	Remote Similarity	NPC45606
0.529	Remote Similarity	NPC85154
0.5276	Remote Similarity	NPC120667
0.5276	Remote Similarity	NPC278272
0.5276	Remote Similarity	NPC8524
0.5244	Remote Similarity	NPC33012
0.5232	Remote Similarity	NPC185466
0.5155	Remote Similarity	NPC70809
0.5127	Remote Similarity	NPC13998
0.5123	Remote Similarity	NPC482011
0.511	Remote Similarity	NPC488203
0.5108	Remote Similarity	NPC476113
0.5098	Remote Similarity	NPC473824
0.5098	Remote Similarity	NPC610204
0.5067	Remote Similarity	NPC481079
0.5031	Remote Similarity	NPC473452
0.5031	Remote Similarity	NPC220160

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488618 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5141
0.1-0.2	3968
0.2-0.3	41
0.3-0.4	0
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