NPASS Compound

Natural Product: NPC513946

Natural Product ID	NPC513946
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 179189 0 0 0 0 0 0 0 0999 V2000 15.9175 2.1036 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6150 1.3344 -0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0587 1.5965 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7381 0.8679 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7905 -0.5118 0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0505 -0.9581 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9249 -0.1255 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -1.3890 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0978 -1.8877 0.6471 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8964 -1.3202 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8216 -1.6558 0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4652 -1.1700 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9977 -1.8210 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -1.3186 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -1.8758 1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2984 -1.6010 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -1.8042 0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9360 -0.5882 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -0.4501 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0228 -0.2518 -1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 0.1737 -1.2898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7112 0.3311 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.7561 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 1.4795 -0.5871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2888 1.3017 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 2.2409 0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0441 3.2146 1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 3.2151 2.7414 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1539 2.4235 3.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 1.0894 3.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 3.0092 2.6143 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9914 4.0030 3.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 2.9195 1.1027 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7850 2.8380 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 3.8441 -0.0323 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3693 4.3967 0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7181 5.6251 0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1920 5.8371 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4582 5.8051 1.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 5.8131 -1.2170 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2739 6.7685 -1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 4.5381 -2.0176 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9377 4.3187 -2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9482 3.3554 -1.3036 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0450 2.7717 -2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 1.6906 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1195 1.0741 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -0.2941 -0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5921 -1.0675 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 -2.4006 -0.7557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8942 -3.2771 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -3.0231 -1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -2.8338 -0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2639 -4.2221 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 -2.0964 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3537 -2.4692 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0413 -3.0466 0.7089 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3807 -4.3352 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4771 -4.4789 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3417 -3.8914 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3156 -4.4137 -2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7340 -3.9327 0.2668 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3110 -3.0229 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3518 -3.1601 1.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4179 -2.4685 2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2044 -2.2461 1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9241 -1.4882 2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 -0.6049 -0.3544 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5773 0.1354 0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 1.8955 -0.0298 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7315 1.9484 -1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 0.7593 0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6291 0.4652 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -2.6313 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -2.0722 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -1.3364 -0.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9141 0.1505 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -1.7192 -0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1031 -1.3893 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5480 -1.7087 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3856 -1.0970 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2383 0.3934 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7918 -1.5689 -0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8490 -0.5852 -1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5713 -1.1108 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3701 2.2689 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6919 1.5206 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7610 3.1008 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9157 1.6716 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7478 1.1148 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8956 2.6596 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3933 0.8672 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0201 1.4977 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1491 -0.3804 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9253 -0.2564 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0300 -3.0017 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8025 -1.7618 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9945 -0.2281 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -2.7527 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3506 -0.0936 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6269 -1.3668 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -2.9064 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -0.2107 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -1.7285 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -2.9663 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -2.3480 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.6093 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -2.3673 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 -1.3557 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -0.6421 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -0.6603 -3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 1.0150 -3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.2895 -3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 2.3009 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 2.8328 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 4.3033 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 2.9545 4.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.5205 4.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 0.5147 4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 2.0154 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 3.7787 4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 3.8389 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 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1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6425 -5.5811 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2248 -2.7808 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3194 -4.0301 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6329 -4.5025 -3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4746 -4.7252 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1258 -2.6086 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0307 -3.9245 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2622 -2.2564 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6177 -1.5775 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6380 -0.7800 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1323 -0.4487 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5272 0.0511 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 2.8559 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 2.5817 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 1.0162 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 0.1057 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -2.7024 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -3.6854 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -2.9505 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -1.4193 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 0.5519 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 0.3627 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 0.7398 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -2.8340 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 -0.3573 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 -2.0561 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -2.8303 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -1.3672 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 0.9389 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5919 0.7010 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 0.6384 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 -2.5139 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5245 0.4269 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3031 -1.8977 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8049 -1.5963 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9954 -0.2772 -2.9630 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 6 6 7 1 0 5 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 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 33 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 53 54 1 0 53 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 59 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 55 68 1 0 68 69 1 0 24 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 17 74 1 0 74 75 1 0 75 76 1 0 76 77 1 1 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 1 81 83 1 0 83 84 1 0 84 85 1 0 7 2 1 0 83 9 1 0 84 5 1 0 81 11 1 0 78 12 1 0 76 15 1 0 72 19 1 0 46 26 1 0 68 48 1 0 44 35 1 0 66 57 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 6 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 7 94 1 0 7 95 1 0 9 96 1 6 10 97 1 0 10 98 1 0 11 99 1 6 12100 1 1 13101 1 0 13102 1 0 14103 1 0 14104 1 0 15105 1 6 16106 1 0 16107 1 0 17108 1 1 19109 1 1 21110 1 1 22111 1 0 22112 1 0 23113 1 0 24114 1 6 26115 1 6 28116 1 1 29117 1 0 29118 1 0 30119 1 0 31120 1 1 32121 1 0 33122 1 6 35123 1 6 37124 1 1 38125 1 0 38126 1 0 39127 1 0 40128 1 1 41129 1 0 42130 1 6 43131 1 0 44132 1 1 45133 1 0 46134 1 1 48135 1 1 50136 1 1 51137 1 0 51138 1 0 52139 1 0 53140 1 6 54141 1 0 55142 1 1 57143 1 1 59144 1 6 60145 1 0 60146 1 0 61147 1 0 62148 1 1 63149 1 0 64150 1 1 65151 1 0 66152 1 6 67153 1 0 68154 1 6 69155 1 0 70156 1 1 71157 1 0 72158 1 1 73159 1 0 74160 1 0 74161 1 0 75162 1 0 75163 1 0 77164 1 0 77165 1 0 77166 1 0 78167 1 6 79168 1 0 79169 1 0 80170 1 0 80171 1 0 82172 1 0 82173 1 0 82174 1 0 83175 1 6 84176 1 6 85177 1 0 85178 1 0 85179 1 0 M END

Standard InCHIKey	YDSTYXYWSNXCIJ-ZKHKTUKESA-N
Standard InCHI	InChI=1S/C57H94O28/c1-21-7-12-57(74-20-21)22(2)34-28(85-57)14-27-25-6-5-23-13-24(8-10-55(23,3)26(25)9-11-56(27,34)4)75-50-44(72)41(69)46(33(19-62)80-50)81-54-49(48(38(66)32(18-61)79-54)83-52-43(71)40(68)36(64)30(16-59)77-52)84-53-45(73)47(37(65)31(17-60)78-53)82-51-42(70)39(67)35(63)29(15-58)76-51/h21-54,58-73H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57-/m1/s1
SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1226.59	Volume:	1146.433 ? Van der Waals volume.
Dense:	1.07	LogP:	0.284 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.343 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.095 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	60.0
TPSA:	434.44 ? Topological Polar Surface Area.	H-Bond Acceptor:	28.0
H-Bond Donor:	16.0	Rings:	11.0
Heavy Atoms:	28.0

MedChem Properties

QED Drug-Likeness Score:	0.068	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.604	Fsp³:	1.0
MCE-18:	292.0 ? 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:	0.654	Fluc inhibitor:	0.012 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.01 ? 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:	0.463	Promiscuous compounds:	0.027

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.189	MDCK Permeability:	-5.011
Pgp-inhibitor:	0.0	Pgp-substrate:	0.958
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):	0.997
20% Bioavailability (F20%):	0.875	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.007
Plasma Protein Binding (PPB):	35.669%	Volume Distribution (VD):	-0.44
Fu:	49.403% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.004
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.005	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.005
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.991
HLM stability:	0.091 ? 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):

-0.633

Half-life (T1/2):

3.363

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.883	Drug-induced Liver Injury (DILI):	0.999
AMES Toxicity:	0.999	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.201	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.956	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.01	RPMI-8226 Immunitoxicity:	0.381
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.992
BCF:	1.317 ? 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:	3.325 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.506 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.659 ? 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
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	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 NPC513946 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	30581
0.1-0.2	16567
0.2-0.3	2109
0.3-0.4	376
0.4-0.5	92
0.5-0.6	49
0.6-0.7	44
0.7-0.8	0
0.8-0.85	5
0.85-0.9	4
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC184617
0.9286	High Similarity	NPC132080
0.898	High Similarity	NPC232037
0.8889	High Similarity	NPC470864
0.8571	High Similarity	NPC97700
0.8571	High Similarity	NPC30856
0.8462	Intermediate Similarity	NPC470866
0.837	Intermediate Similarity	NPC206003
0.837	Intermediate Similarity	NPC473610
0.8242	Intermediate Similarity	NPC234352
0.8132	Intermediate Similarity	NPC325828
0.7982	Intermediate Similarity	NPC220836
0.7961	Intermediate Similarity	NPC475625
0.7917	Intermediate Similarity	NPC107962
0.7905	Intermediate Similarity	NPC476112
0.7905	Intermediate Similarity	NPC307534
0.7788	Intermediate Similarity	NPC116756
0.7778	Intermediate Similarity	NPC475351
0.7706	Intermediate Similarity	NPC94086
0.7706	Intermediate Similarity	NPC473817
0.757	Intermediate Similarity	NPC470862
0.7358	Intermediate Similarity	NPC470863
0.7339	Intermediate Similarity	NPC233433
0.73	Intermediate Similarity	NPC125324
0.7264	Intermediate Similarity	NPC115165
0.7248	Intermediate Similarity	NPC83137
0.7143	Intermediate Similarity	NPC250393
0.7027	Intermediate Similarity	NPC84111
0.7027	Intermediate Similarity	NPC287483
0.7027	Intermediate Similarity	NPC470865
0.7027	Intermediate Similarity	NPC477811
0.701	Intermediate Similarity	NPC297348
0.701	Intermediate Similarity	NPC249204
0.701	Intermediate Similarity	NPC48339
0.701	Intermediate Similarity	NPC141769
0.701	Intermediate Similarity	NPC477547
0.7	Intermediate Similarity	NPC481190
0.7	Intermediate Similarity	NPC107188
0.6983	Remote Similarity	NPC210569
0.6961	Remote Similarity	NPC6295
0.6842	Remote Similarity	NPC470867
0.6822	Remote Similarity	NPC51172
0.6822	Remote Similarity	NPC49032
0.6746	Remote Similarity	NPC481189
0.6729	Remote Similarity	NPC92890
0.67	Remote Similarity	NPC477451
0.6698	Remote Similarity	NPC473601
0.6667	Remote Similarity	NPC473505
0.6667	Remote Similarity	NPC473518
0.6667	Remote Similarity	NPC330026
0.6667	Remote Similarity	NPC19400
0.6636	Remote Similarity	NPC475319
0.6607	Remote Similarity	NPC232611
0.6562	Remote Similarity	NPC329727
0.6529	Remote Similarity	NPC305771
0.6529	Remote Similarity	NPC94072
0.6529	Remote Similarity	NPC169816
0.6514	Remote Similarity	NPC300557
0.6509	Remote Similarity	NPC160426
0.6508	Remote Similarity	NPC329807
0.6505	Remote Similarity	NPC211354
0.6396	Remote Similarity	NPC98018
0.6396	Remote Similarity	NPC284104
0.6396	Remote Similarity	NPC103616
0.6393	Remote Similarity	NPC263359
0.6387	Remote Similarity	NPC477807
0.6379	Remote Similarity	NPC31896
0.633	Remote Similarity	NPC602423
0.6293	Remote Similarity	NPC480553
0.6281	Remote Similarity	NPC15918
0.6273	Remote Similarity	NPC477809
0.6228	Remote Similarity	NPC470861
0.6204	Remote Similarity	NPC14704
0.6198	Remote Similarity	NPC273002
0.6161	Remote Similarity	NPC128572
0.6129	Remote Similarity	NPC244431
0.6121	Remote Similarity	NPC480554
0.6019	Remote Similarity	NPC470432
0.6019	Remote Similarity	NPC230507
0.6019	Remote Similarity	NPC177834
0.6016	Remote Similarity	NPC79900
0.6	Remote Similarity	NPC262050
0.5983	Remote Similarity	NPC92710
0.598	Remote Similarity	NPC485594
0.5963	Remote Similarity	NPC195297
0.5962	Remote Similarity	NPC294686
0.5935	Remote Similarity	NPC477808
0.5909	Remote Similarity	NPC329820
0.5893	Remote Similarity	NPC475643
0.5877	Remote Similarity	NPC151134
0.5872	Remote Similarity	NPC485595
0.5847	Remote Similarity	NPC108072
0.5812	Remote Similarity	NPC309278
0.5789	Remote Similarity	NPC471464
0.5772	Remote Similarity	NPC480556
0.5701	Remote Similarity	NPC222731
0.5652	Remote Similarity	NPC6806
0.5648	Remote Similarity	NPC121453
0.562	Remote Similarity	NPC92297
0.5619	Remote Similarity	NPC181845
0.5603	Remote Similarity	NPC480555
0.5603	Remote Similarity	NPC150372
0.5481	Remote Similarity	NPC24960
0.5405	Remote Similarity	NPC264101
0.5378	Remote Similarity	NPC51520
0.5378	Remote Similarity	NPC303069
0.5354	Remote Similarity	NPC224314
0.5351	Remote Similarity	NPC113044
0.5351	Remote Similarity	NPC283829
0.5351	Remote Similarity	NPC161676
0.5349	Remote Similarity	NPC32707
0.5345	Remote Similarity	NPC470433
0.5345	Remote Similarity	NPC46190
0.5345	Remote Similarity	NPC171073
0.5333	Remote Similarity	NPC269297
0.5333	Remote Similarity	NPC222202
0.5333	Remote Similarity	NPC475550
0.5276	Remote Similarity	NPC248202
0.5273	Remote Similarity	NPC474399
0.5242	Remote Similarity	NPC256983
0.5229	Remote Similarity	NPC131693
0.5229	Remote Similarity	NPC475436
0.5192	Remote Similarity	NPC277715
0.5179	Remote Similarity	NPC54619
0.5128	Remote Similarity	NPC202898
0.5115	Remote Similarity	NPC208832
0.5088	Remote Similarity	NPC215408
0.5041	Remote Similarity	NPC475333
0.5041	Remote Similarity	NPC32361
0.5041	Remote Similarity	NPC224098
0.5041	Remote Similarity	NPC208383

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC513946 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8035
0.1-0.2	1034
0.2-0.3	71
0.3-0.4	4
0.4-0.5	4
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8132	Intermediate Similarity	NPD8171	Phase 2
0.6961	Remote Similarity	NPD8170	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data