2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-[5-[[(27E)-17-[[6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl]oxycarbonyl]-7,8,9,12,19,36,37,38,41,42,43-undecahydroxy-4,25,33,46-tetraoxo-3,14,21,26,29,32,47-heptaoxaoctacyclo[29.16.0.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13(22),15,17,19,23,27,34,36,38,40,42,44-hexadecaen-30-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 16131123
Connections displayed (default: 10).
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| Compound Synonyms | Sanguiin H 6, 82978-00-5, DTXSID401030307 |
|---|---|
| Topological Polar Surface Area | 877.0 |
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 134.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-[5-[[(27E)-17-[[6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl]oxycarbonyl]-7,8,9,12,19,36,37,38,41,42,43-undecahydroxy-4,25,33,46-tetraoxo-3,14,21,26,29,32,47-heptaoxaoctacyclo[29.16.0.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13(22),15,17,19,23,27,34,36,38,40,42,44-hexadecaen-30-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C82H54O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBUYFBLGWAUSQK-OWOJBTEDSA-N |
| Fcsp3 | 0.1219512195121951 |
| Logs | -3.8 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.887 |
| Compound Name | 2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-[5-[[(27E)-17-[[6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl]oxycarbonyl]-7,8,9,12,19,36,37,38,41,42,43-undecahydroxy-4,25,33,46-tetraoxo-3,14,21,26,29,32,47-heptaoxaoctacyclo[29.16.0.05,10.011,24.013,22.015,20.034,39.040,45]heptatetraconta-5,7,9,11,13(22),15,17,19,23,27,34,36,38,40,42,44-hexadecaen-30-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1870.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1870.16 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1871.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -13.242991683582094 |
| Inchi | InChI=1S/C82H54O52/c83-14-36-67-64(109)70(132-80(121)23-12-31(90)53(98)59(104)43(23)41-21(78(119)130-67)10-29(88)51(96)57(41)102)82(129-36)134-74(115)17-4-32(91)65-34(6-17)127-66-35(126-65)13-24-44(61(66)106)39-19(8-27(86)49(94)55(39)100)76(117)124-15-37-68(131-79(120)22-11-30(89)52(97)58(103)42(22)40-20(77(118)128-37)9-28(87)50(95)56(40)101)81(123-2-1-122-75(24)116)133-73(114)16-3-25(84)47(92)33(5-16)125-69-46(72(112)113)45(60(105)62(107)63(69)108)38-18(71(110)111)7-26(85)48(93)54(38)99/h1-13,36-37,64,67-68,70,81-109H,14-15H2,(H,110,111)(H,112,113)/b2-1+ |
| Smiles | C1C2C(C(O/C=C/OC(=O)C3=CC4=C(C(=C3C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)OC6=CC(=CC(=C6O4)O)C(=O)OC7C8C(C(C(O7)CO)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC1=C(C(=C(C(=C1C(=O)O)C1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients