Euphorbin G
PubChem CID: 16197487
Connections displayed (default: 10).
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| Compound Synonyms | Euphorbin G, Euphorbin G (a form), Euphorbin G (b form), 143243-63-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 883.0 |
| Hydrogen Bond Donor Count | 28.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC6CCC(C)C7CC(CC8CCCCC8C(C)CC8CC9CCC(C)C%10CCCCC%10C%10CCCCC%10C(C)CC9C(CC(C)C9CCCCC9)C8CC(C)C8CCCCC8)CCC7C7CCCCC7C(C)CC5C6CC(C)C(C1)C2C34 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OcccC=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))ccc6O))O))OcccC=O)OC[C@H]O[C@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@@H][C@@H]6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O |
| Heavy Atom Count | 135.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC6COC(O)C7CC(OC8CCCCC8C(O)OC8OC9COC(O)C%10CCCCC%10C%10CCCCC%10C(O)OC9C(OC(O)C9CCCCC9)C8OC(O)C8CCCCC8)CCC7C7CCCCC7C(O)OC5C6OC(O)C(C1)C2C34 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11S,12R,13S,15R)-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-[[(8R,9R,27R,29R,30S)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C82H56O53 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6ccccc6C(=O)OC6OC7COC(=O)c8ccccc8-c8ccccc8C(=O)OC7C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)ccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc5c3C2C(C1)O5)C(OC(=O)c1ccccc1)O4 |
| Inchi Key | SGRWYYPNERHJAA-MTUQFVDBSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | euphorbin g |
| Functional Groups | cC(=O)OC, cC(=O)O[C@@H](C)OC, cC(=O)O[C@H](C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O, cOc |
| Compound Name | Euphorbin G |
| Exact Mass | 1888.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1888.17 |
| Hydrogen Bond Acceptor Count | 53.0 |
| Molecular Weight | 1889.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C82H56O53/c83-26-1-16(2-27(84)47(26)95)69(109)129-65-62-38(14-122-72(112)19-7-32(89)50(98)56(104)41(19)42-20(74(114)127-62)8-33(90)51(99)57(42)105)126-80(67(65)131-70(110)17-3-28(85)48(96)29(86)4-17)134-78(118)25-11-35(92)53(101)60(108)61(25)124-37-12-23-44(59(107)55(37)103)43-21(9-34(91)52(100)58(43)106)75(115)130-66-63-39(15-123-73(23)113)125-79(133-71(111)18-5-30(87)49(97)31(88)6-18)68(66)132-76(116)22-10-36(93)54(102)64-45(22)46-24(77(117)128-63)13-40(94)81(119,120)82(46,121)135-64/h1-13,38-39,46,62-63,65-68,79-80,83-93,95-108,119-121H,14-15H2/t38-,39-,46?,62-,63-,65+,66-,67-,68+,79-,80+,82?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]7[C@H]([C@@H]([C@H](O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C2=C9C3C(=CC(=O)C(C3(O2)O)(O)O)C(=O)O7)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)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 |
| 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