Summary

IMPPAT Phytochemical identifier: IMPHY013286

Phytochemical name: Rugosin E

Synonymous chemical names:
rugosin e

External chemical identifiers:
CID:16129738

---

Chemical structure information

SMILES:
O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-71(109)24-13-39(54(98)58(102)45(24)44-22(72(110)118-61)10-35(86)52(96)57(44)101)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75-65(122-69(107)20-7-32(83)49(93)33(84)8-20)64(121-68(106)19-5-30(81)48(92)31(82)6-19)63-41(117-75)16-114-70(108)21-9-34(85)50(94)55(99)42(21)43-23(73(111)120-63)11-36(87)51(95)56(43)100/h1-14,38,40-41,61-65,75,77-103H,15-16H2/t38-,40+,41-,61-,62-,63-,64+,65-,75+/m1/s1

InChIKey:
FJVMRJWMETUPFP-AIGHVOLPSA-N

DeepSMILES:
O=C[C@@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))Occcccc6O))O))O)))C=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)))))))))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CC=O, CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2cc(Oc3ccccc3C(=O)OC3OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC4C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)ccc2-c2ccccc2C(=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CC(OC3CCCCC3C(O)OC3OC4COC(O)C5CCCCC5C5CCCCC5C(O)OC4C(OC(O)C4CCCCC4)C3OC(O)C3CCCCC3)CCC2C2CCCCC2C(O)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CC(CC3CCCCC3C(C)CC3CC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC4C(CC(C)C4CCCCC4)C3CC(C)C3CCCCC3)CCC2C2CCCCC2C(C)C1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.899

---

Chemical structure download