Euphorbin H
PubChem CID: 16133928
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| Compound Synonyms | Euphorbin H, 143201-48-3, beta-D-Glucopyranose, cyclic 3-2':6-2-((1R)-4-(6-(((4,6-O-(((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), .beta.-D-Glucopyranose, cyclic 3.fwdarw.2':6.fwdarw.2-[(1R)-4-[6-[[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranosyl]oxy]carbonyl]-2,3,4-trihydroxyphenoxy]-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate), [hexahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 2-[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-3,4,5-trihydroxy-benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 744.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C(CC(C)C5CCCCC5)C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCCOC=O)cccOcccccc6O))O))O)))C=O)OCOCCOC=O)cccO)ccc6-ccC=O)OC%15CC%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O))))))))))))))))ccc6-ccC=O)OC%16CCO%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 112.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CC2CC(COC(O)C3CC(OC4CCCCC4C(O)OC4OC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C(OC(O)C5CCCCC5)C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)O2)O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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] 2-[[6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl]oxy]-3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H50O44 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CC(COC(=O)c3cc(Oc4ccccc4C(=O)OC4OC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)O2)O1)c1ccccc1 |
| Inchi Key | WDWBAQMVBNTSLS-UHFFFAOYSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | euphorbin h |
| Functional Groups | CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOc |
| Compound Name | Euphorbin H |
| Exact Mass | 1570.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1570.17 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1571.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-55-34(13-103-62(97)17-7-28(75)42(82)48(88)35(17)36-18(64(99)107-55)8-29(76)43(83)49(36)89)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)52(92)54(21)104-32-11-20-38(51(91)46(32)86)37-19(9-30(77)44(84)50(37)90)65(100)108-56-47(87)33(12-102-63(20)98)105-67(53(56)93)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,47,53,55-58,67-93H,12-13H2 |
| Smiles | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)OC6=C(C(=C(C=C6C(=O)OC7C(C(C8C(O7)COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)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)O)O |
| 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 Thymifolia (Plant) Rel Props:Reference:ISBN:9788171360536