NPASS Compound

Natural Product: NPC207887

Natural Product ID	NPC207887
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZEMPQRCIDIKAOC-VDFXADRXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968783
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 178187 0 0 0 0 0 0 0 0999 V2000 6.7805 -0.8328 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 0.3230 1.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4505 0.8721 1.5187 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8763 1.8730 0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6084 1.3950 -0.8822 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3242 0.6795 -1.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9922 -0.1598 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 1.4733 -1.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 1.2258 -2.8732 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2466 2.3933 -3.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3418 2.2133 -5.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1812 0.7940 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -0.1020 -4.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 0.6405 -3.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2232 -0.2333 -2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -0.2679 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -1.7033 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -2.1470 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -1.8200 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -2.7030 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.3589 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.4766 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 0.0231 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -1.2954 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.0922 2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -2.2235 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -2.3427 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.7734 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.5883 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 -3.0666 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 -4.5438 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 -5.2268 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 -6.5126 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 -5.7438 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -4.4575 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -3.0125 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -2.3457 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 -0.9764 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -1.0093 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 -1.9499 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -3.0993 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 -2.0743 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 -2.5095 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -1.3734 -0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3413 -1.1240 -0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6631 0.3147 -0.9258 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1826 0.3229 -1.1468 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5220 -0.6001 -2.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8446 -1.9254 -2.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9419 -2.6342 -3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2830 -2.7835 -3.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 -1.8132 -1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8977 -0.7856 -2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6880 1.5758 -1.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3952 1.2053 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5212 2.2174 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1055 3.5982 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1406 4.1857 1.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7641 4.1145 1.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8229 3.2886 0.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6459 2.9273 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 4.0779 2.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 2.0951 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 5.4045 1.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0993 3.5144 1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3243 4.4468 -1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 0.1547 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -0.1799 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 1.6927 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 2.2257 0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0243 2.8532 -6.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 2.3582 -4.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6444 0.4597 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2892 2.0218 0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6402 3.3386 0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2790 3.4164 2.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7183 2.9369 2.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4834 3.6320 1.1195 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5695 4.4854 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4785 3.7604 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1270 2.6965 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7536 1.5726 2.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2622 4.6894 2.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 -0.1100 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 -1.2247 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -0.4941 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 -1.6965 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 1.1547 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 1.4425 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3819 2.8493 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7720 2.1933 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5466 -0.0212 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 0.4295 -3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 3.3619 -3.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 2.7809 -4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 0.7695 -6.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 0.4920 -6.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 1.3679 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 0.4360 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.7524 -3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -2.3937 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -1.6907 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -3.2657 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -3.7200 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -2.2789 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -2.9840 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -0.2514 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 1.5074 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.6050 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.8220 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.0047 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 0.0043 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -1.3551 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -1.7178 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -3.2674 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -3.1553 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -1.3808 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 -3.2485 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -2.7048 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 -4.8757 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -5.0019 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -6.2704 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -7.2564 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -6.7745 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1332 -5.0221 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -6.7120 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -5.7977 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 -4.9607 3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -4.6554 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5355 -2.8525 3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -2.5013 3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3176 -0.3648 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -0.4613 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 -1.2806 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 0.0416 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -2.9467 3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -3.2047 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 -4.0727 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1497 -1.5211 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1342 0.5411 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6092 -0.0312 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2133 -0.0753 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3751 -2.5430 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4699 -3.6550 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4340 -2.0885 -4.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7177 -3.5432 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2017 -1.2822 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6584 1.5174 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2409 2.0364 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1183 3.6808 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5017 5.2370 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8570 3.6122 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 3.8674 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 2.2273 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 2.4226 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 4.7296 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 6.0835 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7691 3.3203 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7207 4.4460 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.1657 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -1.0717 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 0.6614 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 2.0866 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 1.9970 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 2.4976 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 3.5998 -5.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0704 3.2112 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4940 0.9099 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7214 3.9846 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7387 2.7317 2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1717 3.1664 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2582 4.2961 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2417 5.3966 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1209 4.7798 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5268 2.4502 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8880 1.2768 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1258 4.8859 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 0.2199 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 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 0 37 42 1 0 42 43 2 0 42 44 1 0 44 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 49 52 1 0 48 53 1 0 47 54 1 0 46 55 1 0 55 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 60 63 1 0 59 64 1 0 58 65 1 0 57 66 1 0 21 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 11 71 1 0 10 72 1 0 5 73 1 0 4 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 78 81 1 0 77 82 1 0 76 83 1 0 3 84 1 0 7 2 1 0 14 9 1 0 67 16 1 0 80 75 1 0 26 19 1 0 40 29 1 0 52 45 1 0 63 56 1 0 40 24 1 0 37 30 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 6 3 89 1 1 4 90 1 1 5 91 1 6 6 92 1 6 9 93 1 6 10 94 1 1 11 95 1 1 12 96 1 0 12 97 1 0 14 98 1 6 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 20104 1 0 20105 1 0 20106 1 0 21107 1 0 22108 1 0 22109 1 0 23110 1 0 23111 1 0 25112 1 0 25113 1 0 25114 1 0 26115 1 0 27116 1 0 27117 1 0 28118 1 0 30119 1 0 31120 1 0 31121 1 0 33122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 41136 1 0 41137 1 0 41138 1 0 45139 1 1 46140 1 6 47141 1 1 48142 1 6 49143 1 1 50144 1 0 50145 1 0 51146 1 0 53147 1 0 54148 1 0 56149 1 6 57150 1 6 58151 1 6 59152 1 1 60153 1 6 61154 1 0 61155 1 0 62156 1 0 64157 1 0 65158 1 0 66159 1 0 68160 1 0 68161 1 0 68162 1 0 69163 1 0 69164 1 0 70165 1 0 71166 1 0 72167 1 0 73168 1 0 75169 1 1 76170 1 1 77171 1 1 78172 1 1 79173 1 0 79174 1 0 81175 1 0 82176 1 0 83177 1 0 84178 1 0 M END

Standard InCHIKey	ZEMPQRCIDIKAOC-VDFXADRXSA-N
Standard InCHI	InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)83-48-42(72)39(69)37(67)29(19-59)78-48/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,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-,54?,55?,56?,57?,58?/m0/s1
SMILES	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C1(C)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1206.6	Volume:	1149.432 ? Van der Waals volume.
Dense:	1.05	LogP:	0.662 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.329 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.422 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	57.0
TPSA:	412.82 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	15.0	Rings:	10.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.05	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.221	Fsp³:	0.948
MCE-18:	215.327 ? 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:	0.851	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.101 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.264	Promiscuous compounds:	0.014

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.042	MDCK Permeability:	-4.83
Pgp-inhibitor:	0.0	Pgp-substrate:	0.454
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):	0.996
20% Bioavailability (F20%):	0.037	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.078	MRP1:	0.929
Plasma Protein Binding (PPB):	60.839%	Volume Distribution (VD):	-0.323
Fu:	21.113% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
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:	0.001
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.081
HLM stability:	0.386 ? 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):

-0.839

Half-life (T1/2):

4.22

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.774	Drug-induced Liver Injury (DILI):	0.9
AMES Toxicity:	0.991	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.006	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.782	Drug-induced Nephrotoxicity:	0.975
Genotoxicity:	0.005	RPMI-8226 Immunitoxicity:	0.426
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.76
BCF:	1.527 ? 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:	4.152 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.665 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.604 ? 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
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	Galls	n.a.	n.a.	PMID[16724837]
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	n.a.	gall	n.a.	PMID[17827775]
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO957	Sapindus mukorossi	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC207887 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	24198
0.1-0.2	21691
0.2-0.3	2682
0.3-0.4	689
0.4-0.5	316
0.5-0.6	113
0.6-0.7	64
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8713	High Similarity	NPC475504
0.8476	Intermediate Similarity	NPC481078
0.8018	Intermediate Similarity	NPC123199
0.7838	Intermediate Similarity	NPC79643
0.7778	Intermediate Similarity	NPC202828
0.7778	Intermediate Similarity	NPC119592
0.7712	Intermediate Similarity	NPC298034
0.7712	Intermediate Similarity	NPC71065
0.7692	Intermediate Similarity	NPC293330
0.7434	Intermediate Similarity	NPC475287
0.7358	Intermediate Similarity	NPC469946
0.7311	Intermediate Similarity	NPC41061
0.7311	Intermediate Similarity	NPC227551
0.729	Intermediate Similarity	NPC112352
0.719	Intermediate Similarity	NPC236638
0.719	Intermediate Similarity	NPC294453
0.719	Intermediate Similarity	NPC305981
0.7179	Intermediate Similarity	NPC471550
0.7143	Intermediate Similarity	NPC481079
0.7131	Intermediate Similarity	NPC261506
0.7131	Intermediate Similarity	NPC4328
0.7107	Intermediate Similarity	NPC65105
0.7049	Intermediate Similarity	NPC481081
0.696	Remote Similarity	NPC250247
0.6944	Remote Similarity	NPC295371
0.6937	Remote Similarity	NPC63159
0.6935	Remote Similarity	NPC70809
0.6891	Remote Similarity	NPC191827
0.686	Remote Similarity	NPC57484
0.6838	Remote Similarity	NPC76972
0.6838	Remote Similarity	NPC469782
0.6838	Remote Similarity	NPC204414
0.6777	Remote Similarity	NPC481080
0.6754	Remote Similarity	NPC276093
0.6726	Remote Similarity	NPC297263
0.6696	Remote Similarity	NPC480475
0.656	Remote Similarity	NPC43550
0.6545	Remote Similarity	NPC150400
0.6529	Remote Similarity	NPC135904
0.6446	Remote Similarity	NPC323341
0.6441	Remote Similarity	NPC31838
0.641	Remote Similarity	NPC301449
0.641	Remote Similarity	NPC601290
0.6357	Remote Similarity	NPC224381
0.6356	Remote Similarity	NPC241909
0.6316	Remote Similarity	NPC309714
0.6311	Remote Similarity	NPC475899
0.6311	Remote Similarity	NPC133818
0.6306	Remote Similarity	NPC475516
0.6281	Remote Similarity	NPC60557
0.6281	Remote Similarity	NPC67857
0.6271	Remote Similarity	NPC324875
0.6271	Remote Similarity	NPC292677
0.627	Remote Similarity	NPC473452
0.627	Remote Similarity	NPC110633
0.6241	Remote Similarity	NPC477464
0.6231	Remote Similarity	NPC220160
0.6228	Remote Similarity	NPC223301
0.6228	Remote Similarity	NPC171544
0.621	Remote Similarity	NPC100639
0.6167	Remote Similarity	NPC187290
0.6148	Remote Similarity	NPC313110
0.614	Remote Similarity	NPC213674
0.6133	Remote Similarity	NPC469777
0.6121	Remote Similarity	NPC164389
0.6121	Remote Similarity	NPC46665
0.6118	Remote Similarity	NPC469772
0.6116	Remote Similarity	NPC75287
0.6098	Remote Similarity	NPC123522
0.6091	Remote Similarity	NPC90856
0.6083	Remote Similarity	NPC187618
0.6083	Remote Similarity	NPC480474
0.605	Remote Similarity	NPC104372
0.6047	Remote Similarity	NPC471385
0.6034	Remote Similarity	NPC160415
0.6027	Remote Similarity	NPC469775
0.6017	Remote Similarity	NPC481082
0.6017	Remote Similarity	NPC222580
0.6017	Remote Similarity	NPC164419
0.6014	Remote Similarity	NPC469774
0.6	Remote Similarity	NPC166422
0.6	Remote Similarity	NPC263756
0.6	Remote Similarity	NPC136768
0.6	Remote Similarity	NPC33012
0.6	Remote Similarity	NPC219180
0.6	Remote Similarity	NPC100925
0.6	Remote Similarity	NPC155410
0.5984	Remote Similarity	NPC85154
0.5983	Remote Similarity	NPC251768
0.5983	Remote Similarity	NPC473459
0.5982	Remote Similarity	NPC48499
0.5973	Remote Similarity	NPC469778
0.5969	Remote Similarity	NPC470876
0.5963	Remote Similarity	NPC256798
0.595	Remote Similarity	NPC480473
0.5946	Remote Similarity	NPC189884
0.5946	Remote Similarity	NPC138334
0.5935	Remote Similarity	NPC469773
0.5926	Remote Similarity	NPC8524
0.5926	Remote Similarity	NPC480422
0.5906	Remote Similarity	NPC488560
0.5902	Remote Similarity	NPC104137
0.5902	Remote Similarity	NPC475486
0.5902	Remote Similarity	NPC26626
0.5887	Remote Similarity	NPC300419
0.5877	Remote Similarity	NPC139894
0.5877	Remote Similarity	NPC59804
0.5873	Remote Similarity	NPC251263
0.5859	Remote Similarity	NPC4749
0.5833	Remote Similarity	NPC486563
0.5827	Remote Similarity	NPC475160
0.5827	Remote Similarity	NPC473714
0.5826	Remote Similarity	NPC473373
0.582	Remote Similarity	NPC295823
0.582	Remote Similarity	NPC174720
0.582	Remote Similarity	NPC475467
0.5814	Remote Similarity	NPC476068
0.5812	Remote Similarity	NPC192791
0.5794	Remote Similarity	NPC471384
0.5785	Remote Similarity	NPC114484
0.5776	Remote Similarity	NPC473884
0.5772	Remote Similarity	NPC36831
0.5769	Remote Similarity	NPC286457
0.576	Remote Similarity	NPC610204
0.5755	Remote Similarity	NPC475368
0.5738	Remote Similarity	NPC486564
0.5726	Remote Similarity	NPC815
0.5714	Remote Similarity	NPC10607
0.5714	Remote Similarity	NPC159309
0.5714	Remote Similarity	NPC192600
0.5714	Remote Similarity	NPC302543
0.5714	Remote Similarity	NPC86222
0.5705	Remote Similarity	NPC295941
0.5703	Remote Similarity	NPC283417
0.5703	Remote Similarity	NPC200049
0.5692	Remote Similarity	NPC21691
0.5691	Remote Similarity	NPC69811
0.5667	Remote Similarity	NPC475591
0.5667	Remote Similarity	NPC236870
0.5667	Remote Similarity	NPC162574
0.5664	Remote Similarity	NPC214484
0.5664	Remote Similarity	NPC472268
0.5649	Remote Similarity	NPC480418
0.5648	Remote Similarity	NPC237503
0.5635	Remote Similarity	NPC268184
0.562	Remote Similarity	NPC609763
0.5614	Remote Similarity	NPC29069
0.561	Remote Similarity	NPC218954
0.5607	Remote Similarity	NPC167383
0.5603	Remote Similarity	NPC174679
0.5603	Remote Similarity	NPC279554
0.56	Remote Similarity	NPC469776
0.5594	Remote Similarity	NPC297950
0.5592	Remote Similarity	NPC32723
0.5584	Remote Similarity	NPC135334
0.5581	Remote Similarity	NPC470218
0.5565	Remote Similarity	NPC80986
0.5556	Remote Similarity	NPC481323
0.5548	Remote Similarity	NPC481324
0.5547	Remote Similarity	NPC68767
0.553	Remote Similarity	NPC473645
0.5528	Remote Similarity	NPC114692
0.552	Remote Similarity	NPC609281
0.5515	Remote Similarity	NPC142151
0.5508	Remote Similarity	NPC39211
0.5507	Remote Similarity	NPC489209
0.5507	Remote Similarity	NPC51099
0.5504	Remote Similarity	NPC480419
0.55	Remote Similarity	NPC30735
0.55	Remote Similarity	NPC30289
0.5492	Remote Similarity	NPC131469
0.5489	Remote Similarity	NPC258617
0.5481	Remote Similarity	NPC144644
0.5481	Remote Similarity	NPC170407
0.5478	Remote Similarity	NPC1046
0.547	Remote Similarity	NPC235405
0.5447	Remote Similarity	NPC95437
0.5442	Remote Similarity	NPC220838
0.544	Remote Similarity	NPC120116
0.5435	Remote Similarity	NPC102505
0.5435	Remote Similarity	NPC293031
0.5435	Remote Similarity	NPC488514
0.5426	Remote Similarity	NPC165204
0.5424	Remote Similarity	NPC249848
0.5424	Remote Similarity	NPC127056
0.5424	Remote Similarity	NPC107966
0.541	Remote Similarity	NPC118440
0.5407	Remote Similarity	NPC477463
0.5403	Remote Similarity	NPC236657
0.5401	Remote Similarity	NPC267694
0.54	Remote Similarity	NPC478559
0.54	Remote Similarity	NPC478560
0.5398	Remote Similarity	NPC128925
0.5396	Remote Similarity	NPC153673
0.5391	Remote Similarity	NPC204458
0.539	Remote Similarity	NPC275225
0.5385	Remote Similarity	NPC12288
0.5378	Remote Similarity	NPC488561
0.5374	Remote Similarity	NPC45606
0.5372	Remote Similarity	NPC114304

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC207887 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7678
0.1-0.2	1418
0.2-0.3	49
0.3-0.4	5
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