Summary

IMPPAT Phytochemical identifier: IMPHY012734

Phytochemical name: Phantomolin

Synonymous chemical names:
phantomolin

External chemical identifiers:
CID:5281493, ChEMBL:CHEMBL1172884, ChEBI:8041, ZINC:ZINC000004098165

---

Chemical structure information

SMILES:
CCO[C@]12/C=C(/C)C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C

InChI:
InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1

InChIKey:
YNGLXZUKGYZCFL-YUZMFRNZSA-N

DeepSMILES:
CCO[C@@]/C=C/C)C[C@@H][C@@H][C@@H][C@@H]O9)C=C%10)C)))OC=O)C5=C))))))OC=O)C=C)C

Functional groups:
C=C(C)C(=O)OC, C=C1CCOC1=O, CO[C@]1(/C=C(C)C)C=C(C)CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3C=CC(C=CCCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2C3CCC(CCCCC12)O3

Scaffold Graph level:
CC1CC2C3CCC(CCCCC2C1C)C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.894

---

Chemical structure download