Summary

IMPPAT Phytochemical identifier: IMPHY010893

Phytochemical name: Trichilin H

Synonymous chemical names:
trichilin h, trichilins h

External chemical identifiers:
CID:15966088

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H](O)[C@]23COC([C@]([C@@H]1OC(=O)C)([C@@H]3C[C@H]([C@@]1([C@@H]2C(=O)[C@H](OC(=O)C)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C)OC(=O)C(C)C

InChI:
InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)27(42)25(46-16(3)37)29(32)48-18(5)39)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21-,22+,23+,25+,26-,27-,28-,29+,31?,32-,33+,34+,35-,36+/m0/s1

InChIKey:
ZXYBAVNFURYQBW-BWEHSJAESA-N

DeepSMILES:
CC=O)O[C@@H][C@H]O)[C@@]COC[C@][C@@H]8OC=O)C))))[C@@H]6C[C@H][C@@][C@@H]%10C=O)[C@H]OC=O)C)))[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))C))OC=O)CC)C

Functional groups:
CC(=O)OC, CC(C)=O, CO, COC(C)OC(C)=O, C[C@H]1O[C@@]1(C)C, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph/Node level:
OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph level:
CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids, Limonoids

NP-Likeness score: 3.096

---

Chemical structure download