CID 155523052
PubChem CID: 155523052
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| Compound Synonyms | CHEMBL4453470 |
|---|---|
| Topological Polar Surface Area | 1670.0 |
| Hydrogen Bond Donor Count | 54.0 |
| Heavy Atom Count | 257.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 8990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Is Pains | True |
| Molecular Formula | C157H108O100 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIDVZPVECVGVLP-DSDMPYGKSA-N |
| Fcsp3 | 0.1528662420382165 |
| Rotatable Bond Count | 33.0 |
| Compound Name | CID 155523052 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 3593.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 3592.34 |
| Hydrogen Bond Acceptor Count | 100.0 |
| Molecular Weight | 3594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -25.492493227237222 |
| Inchi | InChI=1S/C157H108O100/c158-50-1-31(2-51(159)88(50)180)135(211)247-127-123-76(27-231-142(218)38-15-61(169)95(187)107(199)80(38)84-42(146(222)243-123)19-65(173)99(191)111(84)203)239-154(230)131(127)251-150(226)46-23-69(177)103(195)115(207)119(46)235-72-12-35(9-58(166)92(72)184)139(215)255-155-132(128(248-136(212)32-3-52(160)89(181)53(161)4-32)124-77(240-155)28-232-143(219)39-16-62(170)96(188)108(200)81(39)85-43(147(223)244-124)20-66(174)100(192)112(85)204)252-151(227)47-24-70(178)104(196)116(208)120(47)236-73-13-36(10-59(167)93(73)185)140(216)256-156-133(129(249-137(213)33-5-54(162)90(182)55(163)6-33)125-78(241-156)29-233-144(220)40-17-63(171)97(189)109(201)82(40)86-44(148(224)245-125)21-67(175)101(193)113(86)205)253-152(228)48-25-71(179)105(197)117(209)121(48)238-75-26-49-122(118(210)106(75)198)237-74-14-37(11-60(168)94(74)186)141(217)257-157-134(254-153(49)229)130(250-138(214)34-7-56(164)91(183)57(165)8-34)126-79(242-157)30-234-145(221)41-18-64(172)98(190)110(202)83(41)87-45(149(225)246-126)22-68(176)102(194)114(87)206/h1-26,76-79,123-134,154-210,230H,27-30H2/t76-,77-,78-,79-,123-,124-,125-,126-,127+,128+,129+,130+,131-,132-,133-,134-,154?,155+,156+,157+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H]([C@H]3[C@@H](COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)O[C@H]2OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H]([C@H]3[C@@H](COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)OC2O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients