(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID: 162987862
Connections displayed (default: 10).
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| Topological Polar Surface Area | 552.0 |
|---|---|
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 105.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C75H62O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRFZGLTZLZZHCM-AIQJYVDMSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.035 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.917 |
| Compound Name | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1442.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1442.33 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1443.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.899561342857153 |
| Inchi | InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59+,60-,61+,62-,63+,64+,65+,66+,67+,68-,69-,70-,71-/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C(=CC(=C4[C@H]5[C@@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@H]7[C@@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@H]9[C@@H]([C@H](OC1=CC(=CC(=C91)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients