NPASS Compound

Natural Product: NPC273002

Natural Product ID	NPC273002
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Polianthoside E
IUPAC Name	n.a.
Synonyms	polianthoside E
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL526485
PubChem CID	11434838
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 194204 0 0 0 0 0 0 0 0999 V2000 12.6053 2.8409 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 1.4628 0.4123 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2090 0.7913 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9828 1.6029 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 1.0299 1.6040 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4283 -0.3773 1.1634 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8875 -1.3636 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -0.3770 1.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5526 1.0947 1.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7474 1.2862 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -0.0258 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2688 -0.3802 -1.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2589 0.6845 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 0.1759 -2.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -0.9903 -2.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3313 -1.3720 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -2.2240 -1.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3844 -3.4794 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -3.1881 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -2.1582 -1.9181 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0232 -2.7972 -3.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 -1.7102 -1.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6800 -2.7642 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -2.3052 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 -2.9605 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 -0.9813 0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1742 -1.0217 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -2.4439 -2.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -1.8127 -1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5632 -0.9947 -1.8987 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9073 -1.3475 -1.2134 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6089 -1.2109 0.2675 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6534 -2.2682 0.6678 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1927 -3.3741 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 -2.9478 2.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -2.8504 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 -1.0508 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 0.1847 1.6098 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2187 0.7942 1.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0290 2.2463 1.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1358 2.5210 2.5467 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9496 1.4475 3.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9766 1.4993 4.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 2.7780 5.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 0.1571 3.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 2.9891 2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 3.0531 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9736 4.1694 0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1559 4.4556 -0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9746 5.7938 -0.9530 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6798 6.4530 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5826 6.4485 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 5.2295 1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5677 5.9888 -1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9997 6.6605 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3157 3.5161 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6567 0.2216 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6722 -0.6742 0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9054 -0.5613 -0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0043 -1.3508 0.2720 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4933 -2.7552 0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0731 -2.8094 0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6521 -4.2693 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -4.3961 1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1980 -2.0054 0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2753 -3.3534 1.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1853 -1.3761 -0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2426 -0.7761 0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.8302 0.3760 -0.5812 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.3254 0.3546 -0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9234 -0.9098 -0.9202 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0473 -2.0567 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2237 -1.7158 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2124 -1.0562 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9124 1.4706 -0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3332 1.5587 -0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2583 0.7568 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 -2.6493 -1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 0.3603 -1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 1.8390 1.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8748 1.0291 2.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5801 0.5714 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5725 1.1472 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7064 0.3757 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0254 -0.0333 -1.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2900 -0.8596 -1.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4065 -0.1310 -1.1398 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9003 0.2769 0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9651 1.0639 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0785 0.2341 1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7816 1.1038 0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4591 -1.0212 -0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7186 -1.0958 -3.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9639 -0.8009 -2.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 3.4952 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7382 2.8514 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5100 3.2743 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0985 1.5965 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4133 0.7746 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1077 -0.2229 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0956 2.6310 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 1.7252 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 -0.6765 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 -0.8797 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 -1.6716 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 -2.2634 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -0.8712 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 1.2933 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 2.1007 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4143 1.4626 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 -0.1804 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -0.5174 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 0.9912 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 1.5417 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -0.1546 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.9712 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -0.6589 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -0.4417 -3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -1.9773 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -1.6326 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -4.1113 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -3.9618 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 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0 0 0 0 0 0 0 0 0 0 0 -6.3790 2.6369 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5943 3.4219 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9548 1.6068 4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 1.2290 4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 0.7823 5.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 3.1457 5.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 3.6330 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 4.0753 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0631 4.5197 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0179 5.7419 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8016 7.5411 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6268 6.8785 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3825 7.1260 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 5.6068 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8702 7.5675 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3069 3.3953 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9535 -0.6580 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6933 -1.0548 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0796 -0.8769 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6204 -3.3032 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 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-0.5486 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1750 0.8473 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1467 -1.8293 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6753 0.7770 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5854 -0.6426 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1970 1.9438 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5506 1.4116 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8656 -0.4971 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7650 -1.4560 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8788 -0.2509 -3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4657 -0.3514 -3.0729 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 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 6 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 40 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 39 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 70 75 1 0 69 76 1 0 59 77 1 0 31 78 1 0 30 79 1 0 9 80 1 0 5 81 1 1 2 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 88 91 1 0 87 92 1 0 86 93 1 0 85 94 1 0 80 5 1 0 91 84 1 0 26 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 73 68 1 0 26 11 1 0 22 12 1 0 20 15 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 6 3 99 1 0 3100 1 0 4101 1 0 4102 1 0 6103 1 6 7104 1 0 7105 1 0 7106 1 0 8107 1 1 9108 1 1 10109 1 0 10110 1 0 11111 1 1 12112 1 6 13113 1 0 13114 1 0 14115 1 0 14116 1 0 15117 1 1 16118 1 0 16119 1 0 17120 1 1 18121 1 0 18122 1 0 19123 1 0 19124 1 0 21125 1 0 21126 1 0 21127 1 0 22128 1 1 23129 1 0 23130 1 0 27131 1 0 27132 1 0 27133 1 0 29134 1 1 30135 1 6 31136 1 6 32137 1 6 33138 1 1 34139 1 0 34140 1 0 35141 1 0 38142 1 1 39143 1 1 40144 1 6 41145 1 1 42146 1 1 43147 1 0 43148 1 0 44149 1 0 46150 1 0 48151 1 6 49152 1 1 50153 1 6 51154 1 6 52155 1 0 52156 1 0 54157 1 0 55158 1 0 56159 1 0 58160 1 1 59161 1 6 60162 1 1 61163 1 6 62164 1 1 63165 1 0 63166 1 0 64167 1 0 66168 1 0 68169 1 1 69170 1 6 70171 1 1 71172 1 6 72173 1 0 72174 1 0 74175 1 0 75176 1 0 76177 1 0 77178 1 0 78179 1 0 79180 1 0 81181 1 0 82182 1 0 82183 1 0 84184 1 1 85185 1 6 86186 1 1 87187 1 6 88188 1 1 89189 1 0 89190 1 0 90191 1 0 92192 1 0 93193 1 0 94194 1 0 M END

Standard InCHIKey	IKHQZZXKLQHTRB-XALNJSHHSA-N
Standard InCHI	InChI=1S/C61H100O33/c1-21(18-82-53-46(78)42(74)39(71)31(14-62)86-53)7-10-61(81)22(2)36-30(94-61)12-27-25-6-5-23-11-24(8-9-59(23,3)26(25)13-35(68)60(27,36)4)85-56-47(79)43(75)49(34(17-65)89-56)90-58-52(51(41(73)33(16-64)88-58)92-55-45(77)38(70)29(67)20-84-55)93-57-48(80)50(40(72)32(15-63)87-57)91-54-44(76)37(69)28(66)19-83-54/h21-34,36-58,62-67,69-81H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55+,56-,57+,58+,59+,60-,61-/m1/s1
SMILES	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1360.61	Volume:	1256.932 ? Van der Waals volume.
Dense:	1.082	LogP:	-1.317 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.351 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.717 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	20.0	Rigid Bonds:	61.0
TPSA:	521.43 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	19.0	Rings:	11.0
Heavy Atoms:	33.0

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:	7.769	Fsp³:	0.984
MCE-18:	223.471 ? 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:	0.545	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.0 ? 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:	0.43	Promiscuous compounds:	0.447

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.405	MDCK Permeability:	-5.056
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
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):	0.967
20% Bioavailability (F20%):	0.063	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	14.077%	Volume Distribution (VD):	-0.513
Fu:	54.502% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.006
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:	0.796	CYP3A4-substrate:	0.041
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.096
HLM stability:	0.028 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-1.151

Half-life (T1/2):

4.165

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.694	Drug-induced Liver Injury (DILI):	0.962
AMES Toxicity:	0.994	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.003	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.834	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.349
A549 Cytotoxicity:	0.992	Hek293 Cytotoxicity:	0.885
BCF:	0.605 ? 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:	3.157 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.509 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.422 ? 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

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell line	1

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
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	5.21	ug.mL-1	PMID[14738376]

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 NPC273002 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	28363
0.1-0.2	18852
0.2-0.3	2124
0.3-0.4	392
0.4-0.5	59
0.5-0.6	33
0.6-0.7	16
0.7-0.8	0
0.8-0.85	1
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC92297
0.8624	High Similarity	NPC84111
0.8624	High Similarity	NPC287483
0.8624	High Similarity	NPC470865
0.8165	Intermediate Similarity	NPC470863
0.7982	Intermediate Similarity	NPC98018
0.7982	Intermediate Similarity	NPC284104
0.7982	Intermediate Similarity	NPC103616
0.7797	Intermediate Similarity	NPC220836
0.7542	Intermediate Similarity	NPC94086
0.7542	Intermediate Similarity	NPC473817
0.7203	Intermediate Similarity	NPC233433
0.7009	Intermediate Similarity	NPC470861
0.6885	Remote Similarity	NPC470866
0.6838	Remote Similarity	NPC51520
0.6838	Remote Similarity	NPC303069
0.6777	Remote Similarity	NPC132080
0.6555	Remote Similarity	NPC475319
0.6529	Remote Similarity	NPC232037
0.6475	Remote Similarity	NPC470864
0.6336	Remote Similarity	NPC305771
0.6336	Remote Similarity	NPC94072
0.6336	Remote Similarity	NPC169816
0.6311	Remote Similarity	NPC116756
0.6198	Remote Similarity	NPC97700
0.6198	Remote Similarity	NPC184617
0.6198	Remote Similarity	NPC30856
0.6107	Remote Similarity	NPC15918
0.608	Remote Similarity	NPC108072
0.5969	Remote Similarity	NPC262050
0.5952	Remote Similarity	NPC218571
0.5952	Remote Similarity	NPC487615
0.592	Remote Similarity	NPC475625
0.5833	Remote Similarity	NPC473505
0.582	Remote Similarity	NPC92890
0.5789	Remote Similarity	NPC291203
0.5789	Remote Similarity	NPC217205
0.5781	Remote Similarity	NPC476112
0.5781	Remote Similarity	NPC307534
0.5639	Remote Similarity	NPC248202
0.5574	Remote Similarity	NPC475351
0.5556	Remote Similarity	NPC102016
0.5556	Remote Similarity	NPC95051
0.5538	Remote Similarity	NPC470862
0.5462	Remote Similarity	NPC92710
0.5448	Remote Similarity	NPC190939
0.5396	Remote Similarity	NPC263359
0.5385	Remote Similarity	NPC232611
0.5379	Remote Similarity	NPC256983
0.5362	Remote Similarity	NPC208832
0.529	Remote Similarity	NPC210569
0.5271	Remote Similarity	NPC115165
0.5227	Remote Similarity	NPC249265
0.5203	Remote Similarity	NPC481189
0.5159	Remote Similarity	NPC202898
0.5156	Remote Similarity	NPC51172
0.5156	Remote Similarity	NPC49032
0.5103	Remote Similarity	NPC330026
0.5086	Remote Similarity	NPC485600
0.5077	Remote Similarity	NPC308459
0.5067	Remote Similarity	NPC329727
0.5041	Remote Similarity	NPC250393

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC273002 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7855
0.1-0.2	1244
0.2-0.3	45
0.3-0.4	4
0.4-0.5	2
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