NPASS Compound

Natural Product: NPC30279

Natural Product ID	NPC30279
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Sasanquasaponin Ii
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms	Sasanquasaponin II
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2087226
PubChem CID	49871629
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 179187 0 0 0 0 0 0 0 0999 V2000 15.4065 0.6091 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0922 -0.0548 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0457 0.4266 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1962 1.7106 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8222 -0.3434 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7623 -1.4541 -0.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6490 0.0273 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 -0.7473 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2119 -1.3176 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 -2.1897 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5237 -3.6382 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -1.9329 3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9978 -2.0655 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 -1.1375 -0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0099 -0.4097 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -0.9111 -2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -0.3665 -2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 0.2833 -1.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9904 0.5062 -1.8871 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7382 1.0894 -3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.8824 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -0.8579 -1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 -0.1517 -0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1318 1.2597 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 2.1091 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 1.8892 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 1.2399 -0.7672 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0539 2.5466 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 2.1746 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 1.3796 -1.0290 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7007 2.3884 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 0.8088 -0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1664 0.7115 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 1.7911 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9307 1.2177 0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3038 -0.1187 -0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7821 0.1498 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 1.0016 -1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0702 1.3724 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 2.9144 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.2781 -0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.9473 0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7653 -0.4048 1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6124 -1.5169 1.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5951 -2.4827 2.2889 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8351 -3.1309 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5955 -4.3265 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -5.2423 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -4.4505 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -2.2758 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 -1.8717 3.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 -2.1899 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6200 -2.3810 0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4272 -1.7756 -0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7945 -2.8237 -1.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5581 -3.9677 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2205 -4.0035 0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5282 -5.4167 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7923 -6.3628 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8843 -3.7482 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1376 -5.1370 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 -3.2660 -1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6396 -1.2558 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8232 0.0839 -0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0144 0.2948 -1.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3301 0.1319 -0.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1046 -0.0635 1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0269 0.8012 1.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5623 2.1766 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8803 0.8961 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9503 -1.4071 1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1910 1.2197 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8910 1.5323 -1.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.7021 1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 1.7670 1.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4914 2.2798 2.2607 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2001 3.4354 1.6056 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6358 3.8358 0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1533 3.7146 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4232 5.0384 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 5.8902 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 2.8479 1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 3.1922 -0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3139 4.5372 2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 1.3166 2.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4026 1.6720 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7369 0.5234 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1897 0.0303 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0150 -1.0192 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2594 2.5787 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1467 1.7688 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2986 1.8858 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7234 -1.6550 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 -0.4754 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1645 -1.8737 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8027 -4.0440 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -4.2152 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -3.6160 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 -2.3503 3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 -2.3578 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -0.8270 3.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -3.1315 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -1.8593 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5809 -1.8252 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -1.8375 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 0.3452 -3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -1.1663 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.5021 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 0.6797 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 0.6847 -3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 2.1702 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -1.3872 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -1.4575 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -0.3895 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -1.9150 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -0.6228 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 2.4780 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 1.6034 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 3.0144 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 2.9186 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 1.2918 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 1.9169 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 0.6320 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 3.1439 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 3.1569 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.5483 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 3.1151 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 2.8120 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 2.0074 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 3.2584 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 1.7554 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 0.3992 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 0.0797 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 2.0531 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 1.9384 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0158 0.6697 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1503 -0.7892 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1767 1.2853 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 1.8473 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 3.6207 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -1.1379 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -0.1375 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 -1.1770 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -3.2818 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 -3.3924 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 -5.2170 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -2.3636 4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 -1.9222 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 -0.9599 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4596 -2.3291 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6474 -3.8895 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9081 -3.3405 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6219 -5.5975 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2343 -5.4495 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 -7.1483 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1739 -5.1180 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8176 -3.3423 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9247 0.4009 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9625 -0.4753 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8879 -0.7706 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0657 0.2682 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 0.3452 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5834 2.1835 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9201 2.6069 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4570 2.8880 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8560 -1.8050 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8934 0.9929 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7080 2.2570 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 1.4378 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 2.6756 3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2556 3.0856 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 4.9251 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 3.2619 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 4.8746 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 5.5839 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 5.3747 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2682 3.1870 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 5.1376 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9469 1.8052 3.4038 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 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 2 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 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 6 37 38 1 0 35 39 1 0 34 40 1 0 23 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 44 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 58 59 1 0 57 60 1 0 56 61 1 0 55 62 1 0 54 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 67 71 1 0 66 72 1 0 65 73 1 0 43 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 36 8 1 0 50 42 1 0 60 53 1 0 70 64 1 0 82 75 1 0 36 14 1 0 32 15 1 0 30 18 1 0 27 19 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 4 90 1 0 4 91 1 0 4 92 1 0 8 93 1 6 9 94 1 0 9 95 1 0 11 96 1 0 11 97 1 0 11 98 1 0 12 99 1 0 12100 1 0 12101 1 0 13102 1 0 13103 1 0 14104 1 6 16105 1 0 17106 1 0 17107 1 0 18108 1 1 20109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 23116 1 1 25117 1 0 25118 1 0 25119 1 0 26120 1 0 26121 1 0 26122 1 0 27123 1 1 28124 1 0 28125 1 0 29126 1 0 29127 1 0 31128 1 0 31129 1 0 31130 1 0 33131 1 0 33132 1 0 33133 1 0 34134 1 6 35135 1 6 37136 1 0 37137 1 0 38138 1 0 39139 1 0 40140 1 0 42141 1 1 43142 1 6 44143 1 1 45144 1 1 46145 1 1 49146 1 0 51147 1 0 53148 1 1 54149 1 6 55150 1 6 56151 1 1 57152 1 1 58153 1 0 58154 1 0 59155 1 0 61156 1 0 62157 1 0 64158 1 6 65159 1 6 66160 1 6 67161 1 1 68162 1 1 69163 1 0 69164 1 0 69165 1 0 71166 1 0 72167 1 0 73168 1 0 75169 1 6 76170 1 1 77171 1 6 78172 1 6 79173 1 6 80174 1 0 80175 1 0 81176 1 0 83177 1 0 84178 1 0 85179 1 0 M END

Standard InCHIKey	KHFDIHQNZXOTAA-SYHYSKNMSA-N
Standard InCHI	InChI=1S/C59H94O26/c1-11-23(2)49(76)80-32-19-54(4,5)18-26-25-12-13-30-56(8)16-15-31(55(6,7)29(56)14-17-57(30,9)58(25,10)46(72)47(73)59(26,32)22-62)81-53-45(85-51-40(70)37(67)34(64)27(20-60)78-51)42(41(71)43(83-53)48(74)75)82-52-44(38(68)35(65)28(21-61)79-52)84-50-39(69)36(66)33(63)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,50-,51-,52-,53+,56-,57+,58-,59+/m0/s1
SMILES	C/C=C(C)/C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@H]([C@H]([C@@]12CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1218.6	Volume:	1170.012 ? Van der Waals volume.
Dense:	1.042	LogP:	0.451 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.814 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.506 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	53.0
TPSA:	420.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.039	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.309	Fsp³:	0.898
MCE-18:	206.286 ? 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:	0.701	Fluc inhibitor:	0.004 ? 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:	0.291	Promiscuous compounds:	0.259

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.258	MDCK Permeability:	-5.153
Pgp-inhibitor:	0.0	Pgp-substrate:	0.983
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):	0.998
20% Bioavailability (F20%):	0.947	30% Bioavailability (F30%):	0.997
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.71
Plasma Protein Binding (PPB):	62.363%	Volume Distribution (VD):	-0.358
Fu:	21.028% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.578	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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.634
HLM stability:	0.002 ? 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):

-0.6

Half-life (T1/2):

4.092

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.402	Drug-induced Liver Injury (DILI):	0.923
AMES Toxicity:	0.92	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.011	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.579	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.489	RPMI-8226 Immunitoxicity:	0.241
A549 Cytotoxicity:	0.225	Hek293 Cytotoxicity:	0.078
BCF:	0.404 ? 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:	3.343 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.078 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.787 ? 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
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16926516]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[22834923]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30395460]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32569471]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39065796]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23380	Camellia japonica	Species	Theaceae	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
Activity	4

Activity Type	# Activity
Non-molecular	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
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	16.5	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	48.9	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	16.8	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	53.9	%	PMID[22834923]

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 NPC30279 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	22770
0.1-0.2	22892
0.2-0.3	3012
0.3-0.4	663
0.4-0.5	356
0.5-0.6	106
0.6-0.7	29
0.7-0.8	0
0.8-0.85	3
0.85-0.9	5
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC277212
0.8727	High Similarity	NPC473918
0.8727	High Similarity	NPC46823
0.8584	High Similarity	NPC225791
0.8509	High Similarity	NPC484059
0.8509	High Similarity	NPC484060
0.8482	Intermediate Similarity	NPC71391
0.8407	Intermediate Similarity	NPC484061
0.8407	Intermediate Similarity	NPC484062
0.7522	Intermediate Similarity	NPC329976
0.7479	Intermediate Similarity	NPC178264
0.7395	Intermediate Similarity	NPC192765
0.7339	Intermediate Similarity	NPC484063
0.7339	Intermediate Similarity	NPC484064
0.7273	Intermediate Similarity	NPC265841
0.7193	Intermediate Similarity	NPC477075
0.7193	Intermediate Similarity	NPC477076
0.7167	Intermediate Similarity	NPC47995
0.7155	Intermediate Similarity	NPC605294
0.713	Intermediate Similarity	NPC477077
0.6724	Remote Similarity	NPC302887
0.6639	Remote Similarity	NPC609281
0.6614	Remote Similarity	NPC476779
0.6555	Remote Similarity	NPC160452
0.6555	Remote Similarity	NPC477078
0.6549	Remote Similarity	NPC603026
0.6535	Remote Similarity	NPC271610
0.6529	Remote Similarity	NPC25998
0.6471	Remote Similarity	NPC477079
0.6446	Remote Similarity	NPC480939
0.64	Remote Similarity	NPC264566
0.64	Remote Similarity	NPC602995
0.6356	Remote Similarity	NPC470913
0.6341	Remote Similarity	NPC609119
0.626	Remote Similarity	NPC478152
0.626	Remote Similarity	NPC478151
0.625	Remote Similarity	NPC470914
0.623	Remote Similarity	NPC469947
0.623	Remote Similarity	NPC480948
0.6198	Remote Similarity	NPC23275
0.6172	Remote Similarity	NPC181066
0.6172	Remote Similarity	NPC329828
0.6107	Remote Similarity	NPC484833
0.6077	Remote Similarity	NPC476780
0.6063	Remote Similarity	NPC478150
0.6048	Remote Similarity	NPC606553
0.6031	Remote Similarity	NPC312650
0.6	Remote Similarity	NPC475591
0.6	Remote Similarity	NPC236870
0.5954	Remote Similarity	NPC488308
0.594	Remote Similarity	NPC476777
0.5923	Remote Similarity	NPC329923
0.5923	Remote Similarity	NPC475281
0.5917	Remote Similarity	NPC44716
0.5891	Remote Similarity	NPC283417
0.5891	Remote Similarity	NPC200049
0.5854	Remote Similarity	NPC114692
0.5833	Remote Similarity	NPC476774
0.5827	Remote Similarity	NPC313110
0.5822	Remote Similarity	NPC477474
0.582	Remote Similarity	NPC131469
0.5798	Remote Similarity	NPC22956
0.5778	Remote Similarity	NPC302543
0.5772	Remote Similarity	NPC95437
0.5758	Remote Similarity	NPC470518
0.5736	Remote Similarity	NPC477465
0.5735	Remote Similarity	NPC476775
0.5714	Remote Similarity	NPC187290
0.5704	Remote Similarity	NPC329657
0.5703	Remote Similarity	NPC610461
0.5702	Remote Similarity	NPC605226
0.5693	Remote Similarity	NPC488309
0.5685	Remote Similarity	NPC477467
0.5682	Remote Similarity	NPC301639
0.5682	Remote Similarity	NPC478065
0.5678	Remote Similarity	NPC25605
0.5672	Remote Similarity	NPC262796
0.5672	Remote Similarity	NPC45346
0.5659	Remote Similarity	NPC478600
0.5659	Remote Similarity	NPC478599
0.5646	Remote Similarity	NPC477470
0.5646	Remote Similarity	NPC477472
0.5635	Remote Similarity	NPC187618
0.5625	Remote Similarity	NPC470475
0.5588	Remote Similarity	NPC475377
0.5588	Remote Similarity	NPC476074
0.5556	Remote Similarity	NPC606145
0.554	Remote Similarity	NPC476778
0.5522	Remote Similarity	NPC21691
0.5512	Remote Similarity	NPC120116
0.55	Remote Similarity	NPC476776
0.5489	Remote Similarity	NPC470912
0.5476	Remote Similarity	NPC236657
0.5474	Remote Similarity	NPC110700
0.5462	Remote Similarity	NPC607904
0.5462	Remote Similarity	NPC610204
0.5426	Remote Similarity	NPC470915
0.5424	Remote Similarity	NPC164194
0.542	Remote Similarity	NPC478155
0.542	Remote Similarity	NPC478154
0.5407	Remote Similarity	NPC478598
0.5403	Remote Similarity	NPC251768
0.5401	Remote Similarity	NPC478153
0.5397	Remote Similarity	NPC64715
0.5385	Remote Similarity	NPC150893
0.5357	Remote Similarity	NPC329960
0.5338	Remote Similarity	NPC609305
0.5333	Remote Similarity	NPC82380
0.5333	Remote Similarity	NPC244296
0.5308	Remote Similarity	NPC480936
0.5271	Remote Similarity	NPC470477
0.5267	Remote Similarity	NPC107536
0.5267	Remote Similarity	NPC280029
0.5267	Remote Similarity	NPC9470
0.5263	Remote Similarity	NPC284449
0.5242	Remote Similarity	NPC192791
0.5242	Remote Similarity	NPC112352
0.5242	Remote Similarity	NPC478066
0.5238	Remote Similarity	NPC118440
0.5234	Remote Similarity	NPC78034
0.5234	Remote Similarity	NPC114484
0.5229	Remote Similarity	NPC273668
0.5229	Remote Similarity	NPC477473
0.5227	Remote Similarity	NPC268184
0.5224	Remote Similarity	NPC470476
0.5217	Remote Similarity	NPC258617
0.5207	Remote Similarity	NPC12288
0.5203	Remote Similarity	NPC472949
0.52	Remote Similarity	NPC114304
0.5197	Remote Similarity	NPC470478
0.5194	Remote Similarity	NPC301449
0.5194	Remote Similarity	NPC601290
0.5188	Remote Similarity	NPC151543
0.5159	Remote Similarity	NPC164389
0.513	Remote Similarity	NPC477469
0.513	Remote Similarity	NPC477471
0.5122	Remote Similarity	NPC127056
0.5115	Remote Similarity	NPC36831
0.5109	Remote Similarity	NPC4749
0.5098	Remote Similarity	NPC477466
0.5081	Remote Similarity	NPC488561
0.5079	Remote Similarity	NPC480947
0.5078	Remote Similarity	NPC257468
0.5078	Remote Similarity	NPC123796
0.5076	Remote Similarity	NPC477197
0.5075	Remote Similarity	NPC123522
0.5074	Remote Similarity	NPC269484
0.5074	Remote Similarity	NPC97918
0.5072	Remote Similarity	NPC134914
0.5041	Remote Similarity	NPC56713
0.504	Remote Similarity	NPC469946
0.5039	Remote Similarity	NPC46665
0.5038	Remote Similarity	NPC472267
0.5038	Remote Similarity	NPC115656
0.5037	Remote Similarity	NPC470911

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC30279 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7126
0.1-0.2	1969
0.2-0.3	49
0.3-0.4	6
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