101670240 -OEChem-10261720103D 75 82 0 1 0 0 0 0 0999 V2000 8.8613 2.1487 0.3103 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.6864 -1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.0368 -1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 0.3922 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 0.0151 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 2.7706 -2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -2.5123 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 1.4703 1.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -1.3037 -2.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -4.9762 1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 -4.7706 0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 2.7779 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 0.9878 3.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 2.5144 2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 0.9812 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1160 0.8570 -1.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4015 -0.3534 -0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2857 -0.0511 -1.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4109 -1.4825 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 -1.3589 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 2.1544 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 2.3076 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.8297 -0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6864 -1.2040 -1.9387 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2103 0.6297 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 0.0885 -0.8672 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1789 -1.1989 -1.5967 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6108 0.2983 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9789 -2.6978 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -2.4564 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 1.5683 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -3.7423 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -3.6255 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 1.3975 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 0.4953 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 1.2124 0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1331 2.0308 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 1.1286 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -5.6221 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 1.8963 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 1.0592 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 0.1218 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5387 0.3005 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0540 1.3675 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3035 2.8636 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 1.3027 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 0.4237 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -0.2770 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -0.3118 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 2.6657 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 1.9038 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.6344 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -0.5217 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 0.9253 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -2.0739 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -0.5389 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.8189 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -2.3866 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 2.4614 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.7050 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4013 1.4458 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -0.0811 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 2.0644 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -3.1317 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.5357 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -5.9421 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -6.5082 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 -0.6567 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 0.4225 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 2.3090 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1322 -0.3220 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0738 1.7256 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1714 3.5004 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 1.8860 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 3.3525 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 44 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 36 1 0 0 0 0 6 22 2 0 0 0 0 7 24 1 0 0 0 0 7 64 1 0 0 0 0 8 31 1 0 0 0 0 8 36 1 0 0 0 0 9 27 1 0 0 0 0 9 65 1 0 0 0 0 10 32 1 0 0 0 0 10 39 1 0 0 0 0 11 33 1 0 0 0 0 11 39 1 0 0 0 0 12 37 1 0 0 0 0 12 45 1 0 0 0 0 13 38 1 0 0 0 0 13 69 1 0 0 0 0 14 40 1 0 0 0 0 14 70 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 34 1 0 0 0 0 25 35 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 34 37 2 0 0 0 0 34 61 1 0 0 0 0 35 38 1 0 0 0 0 35 62 1 0 0 0 0 36 41 1 0 0 0 0 36 63 1 0 0 0 0 37 40 1 0 0 0 0 38 40 2 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0 43 44 2 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > DBMET01761 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFNGFXBXLSRAKX-KHIFWGIGSA-N/SDF?record_type=3d > [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1O)[C@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[C@@]([H])(O[C@]2([H])O[C@]3([H])C([H])([H])O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]2([H])O[H])C2=C([H])C([H])=C([H])S2)[C@@]2([H])C([H])([H])OC(=O)[C@]12[H] > InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1 > HFNGFXBXLSRAKX-KHIFWGIGSA-N > C31H30O13S > 642.63 > 642.1407122 > 12 > 75 > 64.07807616826175 > 0 > 4 > 0 > 0 > (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one > 1.75 > 2.6381351363333345 > -3.82 > 0 > 8 > 0 > 12.21072781161299 > 9.473688852096275 > -3.6857288563510577 > 171.83 > 151.12720000000002 > 5 > 0 > 9.62e-02 g/l > (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one > 0 $$$$