Euphorbin D
PubChem CID: 16133920
Connections displayed (default: 10).
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| Compound Synonyms | Euphorbin D, 128338-77-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1740.0 |
| Hydrogen Bond Donor Count | 54.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OcccC=O)OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6)O))O))))))))))OC=O)ccOccOc%14cc%18O))O))))ccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cc-c%14c%18O)))cO)ccc6)O))O))))))))))))))))))))cO)ccc6)O))O.OcccC=O)OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6)O))O))))))))))OC=O)ccOccOc%14cc%18O))O))))ccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O%10))O))O))))))O)O))O))))))))OC=O)cc-c%14c%18O)))cO)ccc6)O))O))))))))))))))))))))cO)ccc6)O))O |
| Heavy Atom Count | 270.0 |
| Classyfire Class | Tannins |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 8860.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,62R)-1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate, [(1R,63R)-1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C164H112O106 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWQMOXUVJMFHQV-OFLZJBCMSA-N |
| Fcsp3 | 0.1829268292682926 |
| Logs | -1.824 |
| Rotatable Bond Count | 26.0 |
| Logd | 0.709 |
| Synonyms | euphorbin d |
| Functional Groups | cC(=O)OC, cC(=O)OC(C)OC, cO, cOC1(O)C(=O)C=C(C(=O)OC)CC1(O)O, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O, cOc |
| Compound Name | Euphorbin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 3777.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 3776.34 |
| Hydrogen Bond Acceptor Count | 106.0 |
| Molecular Weight | 3778.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -24.405082799999875 |
| Inchi | InChI=1S/2C82H56O53/c83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)82(120,135-64)81(46,118)119, 83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)81(118,119)82(46,120)135-64/h2*1-14,40-41,46,62-63,65-68,79-80,83-94,96-107,118-120H,15-16H2/t40?,41?,46-,62?,63?,65?,66?,67?,68?,79?,80?,82-, 40?,41?,46-,62?,63?,65?,66?,67?,68?,79?,80?,82+/m00/s1 |
| Smiles | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C([C@@]7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all