Summary

IMPPAT Phytochemical identifier: IMPHY013530

Phytochemical name: Arctignan D

Synonymous chemical names:
arctignan d

External chemical identifiers:
CID:73425493, FDASRS:Q85JI2VL1N

---

Chemical structure information

SMILES:
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO

InChI:
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(50-3)37(26)46)9-24-19-52-40(47)25(24)10-21-12-27-29(18-42)38(53-39(27)35(14-21)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3/t24-,25+,28?,29-,36?,38+/m0/s1

InChIKey:
YUHXLTKARLJXBV-FGEPHIOBSA-N

DeepSMILES:
COcccC[C@H]COC=O)[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO

Functional groups:
CO, COC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1ccc2c(c1)CC(c1ccccc1)O2

Scaffold Graph/Node level:
OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCC2OC(C3CCCCC3)CC2C1

Scaffold Graph level:
CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCC2CC(C3CCCCC3)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.67

---

Chemical structure download