NPASS Compound

Natural Product: NPC484833

Natural Product ID	NPC484833
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DOQIKJQGQOOLJK-UOGFOJPVSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44584126
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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

Chemical Representations

RDKit 3D 185193 0 0 0 0 0 0 0 0999 V2000 11.1478 1.8093 -3.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1489 1.8932 -2.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7937 1.8732 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8773 1.9660 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4353 1.7634 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5227 1.6886 -1.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0252 1.7234 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6358 1.5980 0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5150 0.2029 1.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0633 -0.1248 1.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9103 -0.7641 2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 -1.9388 2.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 1.1182 1.2466 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8037 2.1956 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1942 2.5605 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 3.9435 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1906 2.6695 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 0.8174 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 1.5428 2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 1.3653 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 0.5682 1.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5243 0.4286 1.5469 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0361 0.3290 2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 1.7315 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 1.5928 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 0.5471 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3310 -0.6847 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -1.1559 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -1.8497 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -0.6009 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7273 -1.9288 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -1.7521 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 -0.6563 1.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0745 -1.3186 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -0.2959 0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0006 0.2723 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.4695 0.5731 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5485 -1.1251 0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9632 -0.8200 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -2.2668 -0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 0.4467 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 0.9360 -0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4818 0.0749 -0.9648 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7473 0.9468 -0.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8980 1.2035 0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8611 2.3311 0.8393 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4129 2.4546 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 2.4711 2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3123 2.5736 3.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 2.1839 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1413 1.5960 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7295 0.9314 2.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8268 -0.0160 1.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0044 0.3508 2.4637 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5407 1.5384 3.2043 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8613 1.5507 4.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1887 0.5033 5.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1903 1.6742 3.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1445 0.5997 1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5171 -1.3570 1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8386 0.5648 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2753 1.4766 -2.5217 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5902 2.0655 -2.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7665 1.5831 -2.9439 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4655 0.3183 -3.6812 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2052 0.5407 -4.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1336 0.9968 -3.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4769 -0.8025 -2.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9197 1.4597 -2.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5325 3.4773 -2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -0.4991 -2.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6189 -1.8876 -2.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8418 -2.2153 -2.9426 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5798 -3.4456 -3.7634 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8466 -4.5074 -2.9643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6056 -3.8930 -2.3226 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3645 -4.5850 -2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -4.0307 -2.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 -2.5453 -2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6231 -5.0969 -1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 -3.2084 -4.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9747 -2.4236 -2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2392 -0.7527 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2629 -1.4498 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5225 -1.1129 2.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1356 -2.4677 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0585 -2.8932 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 -2.4027 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0031 -3.9724 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7082 1.8345 -4.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 2.6745 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5994 0.8270 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2330 1.9687 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0526 3.0608 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4520 1.5932 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7884 1.4109 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0334 1.6726 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9858 0.3290 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -1.0430 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 -0.1203 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -2.7144 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 1.3491 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9753 1.8290 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 3.1268 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0570 4.3660 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6972 4.6192 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 4.0038 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3130 3.7120 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 2.0992 3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1543 2.1788 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 2.3834 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 2.3763 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 0.9529 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 1.2143 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 0.0296 3.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 1.3655 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -0.2818 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 1.9260 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 2.5835 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.2475 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 2.5711 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 1.0251 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -1.3338 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.9634 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -0.2289 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -2.7728 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -1.8140 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -1.9234 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.2113 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -2.3083 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -2.6698 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -2.7229 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -1.6138 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -1.6643 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 -2.2834 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 -0.7035 3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 1.2892 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 0.4478 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -0.4294 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -2.1744 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 -2.0745 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 -1.6381 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 -1.9474 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 1.2124 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 -0.7341 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 1.9317 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 0.3556 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 3.2947 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 2.6283 4.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9288 0.2322 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0599 0.0399 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2449 -0.4466 3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0018 2.4639 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9578 1.4957 4.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4615 2.5198 5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6925 -0.3268 5.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3037 -0.1616 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8669 -1.3996 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5299 2.3501 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8094 1.7704 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9947 2.3748 -3.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2868 0.1823 -4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9676 -0.4262 -4.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4684 1.3271 -5.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2147 -1.4418 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6378 1.1618 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7313 3.8466 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 -2.1981 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0134 -1.3978 -3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5740 -3.8981 -4.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 -5.2875 -3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 -3.9792 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -5.6551 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -4.5011 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -4.6761 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7919 -4.4113 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -3.9934 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5671 -3.0711 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8929 -2.9143 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 -3.2034 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6069 -1.4475 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5867 -2.3472 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6141 -4.4863 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2375 -4.6584 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9578 -3.4948 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 13 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 36 1 6 35 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 26 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 46 50 1 0 45 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 55 58 1 0 54 59 1 0 53 60 1 0 44 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 64 69 1 0 63 70 1 0 43 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 75 80 1 0 74 81 1 0 73 82 1 0 9 83 1 0 83 84 1 0 84 85 2 0 84 86 1 0 86 87 2 3 87 88 1 0 87 89 1 0 15 8 1 0 35 18 1 0 50 42 1 0 58 52 1 0 67 62 1 0 79 72 1 0 38 10 1 0 33 21 1 0 30 22 1 0 1 90 1 0 1 91 1 0 1 92 1 0 2 93 1 0 4 94 1 0 4 95 1 0 4 96 1 0 8 97 1 6 9 98 1 1 11 99 1 0 11100 1 0 12101 1 0 13102 1 6 14103 1 0 14104 1 0 16105 1 0 16106 1 0 16107 1 0 17108 1 0 17109 1 0 17110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 6 23115 1 0 23116 1 0 23117 1 0 24118 1 0 24119 1 0 25120 1 0 25121 1 0 26122 1 6 28123 1 0 28124 1 0 28125 1 0 29126 1 0 29127 1 0 29128 1 0 30129 1 6 31130 1 0 31131 1 0 32132 1 0 32133 1 0 34134 1 0 34135 1 0 34136 1 0 36137 1 0 36138 1 0 36139 1 0 37140 1 1 38141 1 1 39142 1 0 40143 1 0 42144 1 6 43145 1 1 44146 1 6 45147 1 1 46148 1 6 49149 1 0 52150 1 1 53151 1 6 54152 1 1 55153 1 6 56154 1 0 56155 1 0 57156 1 0 59157 1 0 60158 1 0 62159 1 6 63160 1 1 64161 1 6 65162 1 6 66163 1 0 66164 1 0 68165 1 0 69166 1 0 70167 1 0 72168 1 1 73169 1 6 74170 1 6 75171 1 6 76172 1 1 77173 1 0 77174 1 0 78175 1 0 80176 1 0 81177 1 0 82178 1 0 86179 1 0 88180 1 0 88181 1 0 88182 1 0 89183 1 0 89184 1 0 89185 1 0 M END

Standard InCHIKey	DOQIKJQGQOOLJK-UOGFOJPVSA-N
Standard InCHI	InChI=1S/C62H96O27/c1-12-26(4)52(79)89-49-50(84-35(67)19-25(2)3)62(24-65)28(20-57(49,5)6)27-13-14-33-59(9)17-16-34(58(7,8)32(59)15-18-60(33,10)61(27,11)47(75)48(62)76)83-56-46(88-55-42(74)39(71)37(69)30(21-63)81-55)44(85-53-40(72)36(68)29(66)23-80-53)43(45(87-56)51(77)78)86-54-41(73)38(70)31(22-64)82-54/h12-13,19,28-34,36-50,53-56,63-66,68-76H,14-18,20-24H2,1-11H3,(H,77,78)/b26-12-/t28-,29-,30-,31-,32+,33-,34+,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47+,48-,49+,50+,53-,54-,55+,56-,59+,60-,61+,62+/m1/s1
SMILES	C/C=C(/C)C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H]([C@H]2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C=C(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1272.61	Volume:	1225.417 ? Van der Waals volume.
Dense:	1.039	LogP:	0.844 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.874 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.307 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	54.0
TPSA:	426.73 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	14.0	Rings:	9.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.037	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.477	Fsp³:	0.855
MCE-18:	206.226 ? 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:	0.832	Fluc inhibitor:	0.008 ? 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:	0.233	Promiscuous compounds:	0.311

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.298	MDCK Permeability:	-5.186
Pgp-inhibitor:	0.0	Pgp-substrate:	0.98
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):	0.976
20% Bioavailability (F20%):	0.885	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.359
Plasma Protein Binding (PPB):	69.465%	Volume Distribution (VD):	-0.396
Fu:	17.561% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.998	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:	0.644	CYP3A4-substrate:	0.001
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.57
HLM stability:	0.0 ? 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):

-0.703

Half-life (T1/2):

4.257

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.44	Drug-induced Liver Injury (DILI):	0.909
AMES Toxicity:	0.525	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.39	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.167	RPMI-8226 Immunitoxicity:	0.144
A549 Cytotoxicity:	0.072	Hek293 Cytotoxicity:	0.039
BCF:	0.287 ? 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:	3.425 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.587 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.273 ? 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
NPO17377	Pittosporum viridiflorum	Species	Pittosporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11809069]
NPO17377	Pittosporum viridiflorum	Species	Pittosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17377	Pittosporum viridiflorum	Species	Pittosporaceae	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
IC12	4
IC50	1

Activity Type	# Activity
Cell line	1
Organism	4

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
NPT179	Cell line	A2780	Homo sapiens	IC50	=	10.1	ug.mL-1	PMID[11809069]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	85.0	ug ml-1	PMID[11809069]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	80.0	ug ml-1	PMID[11809069]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	140.0	ug ml-1	PMID[11809069]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	IC12	=	100.0	ug ml-1	PMID[11809069]

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 NPC484833 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	21768
0.1-0.2	24104
0.2-0.3	3073
0.3-0.4	599
0.4-0.5	218
0.5-0.6	57
0.6-0.7	26
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
0.7815	Intermediate Similarity	NPC192765
0.7807	Intermediate Similarity	NPC329976
0.7769	Intermediate Similarity	NPC262796
0.7769	Intermediate Similarity	NPC45346
0.775	Intermediate Similarity	NPC178264
0.7642	Intermediate Similarity	NPC475377
0.7642	Intermediate Similarity	NPC476074
0.7073	Intermediate Similarity	NPC264566
0.7045	Intermediate Similarity	NPC150893
0.7016	Intermediate Similarity	NPC46823
0.6935	Remote Similarity	NPC602995
0.6825	Remote Similarity	NPC71391
0.6807	Remote Similarity	NPC470914
0.6794	Remote Similarity	NPC329960
0.6694	Remote Similarity	NPC477077
0.6694	Remote Similarity	NPC477078
0.6667	Remote Similarity	NPC271610
0.6667	Remote Similarity	NPC25998
0.6585	Remote Similarity	NPC605294
0.6562	Remote Similarity	NPC329923
0.6562	Remote Similarity	NPC475281
0.6532	Remote Similarity	NPC478152
0.6532	Remote Similarity	NPC478151
0.6364	Remote Similarity	NPC470913
0.6328	Remote Similarity	NPC478150
0.632	Remote Similarity	NPC477197
0.632	Remote Similarity	NPC606553
0.6308	Remote Similarity	NPC329828
0.6231	Remote Similarity	NPC473918
0.6212	Remote Similarity	NPC488308
0.6212	Remote Similarity	NPC476780
0.6183	Remote Similarity	NPC475167
0.6165	Remote Similarity	NPC312650
0.6107	Remote Similarity	NPC277212
0.6107	Remote Similarity	NPC30279
0.6074	Remote Similarity	NPC476777
0.597	Remote Similarity	NPC265841
0.5956	Remote Similarity	NPC329657
0.5942	Remote Similarity	NPC488309
0.5923	Remote Similarity	NPC478600
0.5923	Remote Similarity	NPC478599
0.5906	Remote Similarity	NPC477193
0.5868	Remote Similarity	NPC603026
0.5846	Remote Similarity	NPC609119
0.5827	Remote Similarity	NPC477075
0.5827	Remote Similarity	NPC477076
0.5809	Remote Similarity	NPC329993
0.5778	Remote Similarity	NPC134914
0.5778	Remote Similarity	NPC473755
0.5714	Remote Similarity	NPC295408
0.5683	Remote Similarity	NPC173435
0.5683	Remote Similarity	NPC172374
0.5683	Remote Similarity	NPC478064
0.5662	Remote Similarity	NPC478598
0.5649	Remote Similarity	NPC107536
0.5649	Remote Similarity	NPC280029
0.5649	Remote Similarity	NPC9470
0.5615	Remote Similarity	NPC477194
0.5612	Remote Similarity	NPC110700
0.5564	Remote Similarity	NPC478155
0.5564	Remote Similarity	NPC478154
0.5547	Remote Similarity	NPC470518
0.5515	Remote Similarity	NPC470912
0.5507	Remote Similarity	NPC476774
0.5496	Remote Similarity	NPC609281
0.5468	Remote Similarity	NPC225791
0.5462	Remote Similarity	NPC477191
0.5429	Remote Similarity	NPC476779
0.5379	Remote Similarity	NPC187290
0.5357	Remote Similarity	NPC475513
0.5338	Remote Similarity	NPC477195
0.5324	Remote Similarity	NPC484061
0.5324	Remote Similarity	NPC484062
0.5319	Remote Similarity	NPC484059
0.5319	Remote Similarity	NPC484060
0.5315	Remote Similarity	NPC476775
0.5299	Remote Similarity	NPC477196
0.529	Remote Similarity	NPC47995
0.5252	Remote Similarity	NPC301639
0.5252	Remote Similarity	NPC478065
0.5217	Remote Similarity	NPC283417
0.5217	Remote Similarity	NPC200049
0.5188	Remote Similarity	NPC477192
0.517	Remote Similarity	NPC69425
0.5143	Remote Similarity	NPC82380
0.5143	Remote Similarity	NPC244296
0.5137	Remote Similarity	NPC476778
0.5116	Remote Similarity	NPC605226
0.5113	Remote Similarity	NPC477079
0.5105	Remote Similarity	NPC478153
0.5102	Remote Similarity	NPC476776
0.5074	Remote Similarity	NPC470475
0.5036	Remote Similarity	NPC609305

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484833 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6794
0.1-0.2	2306
0.2-0.3	48
0.3-0.4	2
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data