Summary

IMPPAT Phytochemical identifier: IMPHY008455

Phytochemical name: 2-[[(1S,9Z,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-5,7,9,11,13-pentaen-13-yl]oxy]-3,4,5-trihydrox

Synonymous chemical names:
isomallotinic acid

External chemical identifiers:
CID:101586336

---

Chemical structure information

SMILES:
O[C@@H]1[C@H]2COC(=O)C3(O)C(=C(C=C/C/3=C3/C(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)(O)C(=C(O)C=C3)O)Oc1c(cc(c(c1O)O)O)C(=O)O)O

InChI:
InChI=1S/C34H28O23/c35-13-3-1-11-12-2-4-17(54-24-10(28(46)47)7-16(38)20(40)22(24)42)27(45)34(12,52)31(49)53-8-18-21(41)25(56-32(50)33(11,51)26(13)44)23(43)30(55-18)57-29(48)9-5-14(36)19(39)15(37)6-9/h1-7,18,21,23,25,30,35-45,51-52H,8H2,(H,46,47)/b12-11-/t18-,21-,23-,25+,30+,33?,34?/m1/s1

InChIKey:
VJSKKPRARRWCOI-QKCCTILRSA-N

DeepSMILES:
O[C@@H][C@H]COC=O)CO)C=CC=C/C/6=C/CC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))O)C=CO)C=C/6)))O)))))))Occcccc6O))O))O)))C=O)O))))))O

Functional groups:
CC(=O)OC, CO, COC(C)=O, cC(=O)O, cC(=O)O[C@@H](C)OC, cO, cOC1=C(O)C/C(=C2/C=CC(O)=C(O)C2)C=C1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CC(COC(=O)C3C=C(Oc4ccccc4)C=CC3=C3C=CC=CC3C(=O)O2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CC(COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)O2)O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.484

---

Chemical structure download