Summary

IMPPAT Phytochemical identifier: IMPHY005196

Phytochemical name: 7-O-Methylrosmanol

Synonymous chemical names:
7-methoxyrosmanol, 7-o-methylrosmanol

External chemical identifiers:
CID:23243692, ChEMBL:CHEMBL464376, ZINC:ZINC000031155321, MolPort-046-158-428

---

Chemical structure information

SMILES:
CO[C@@H]1[C@H]2OC(=O)[C@]3([C@@H]2C(C)(C)CCC3)c2c1cc(C(C)C)c(c2O)O

InChI:
InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1

InChIKey:
XNPVHIQPSAZTLC-NYUBLWNDSA-N

DeepSMILES:
CO[C@@H][C@H]OC=O)[C@][C@@H]5CC)C)CCC6)))))cc7ccCC)C))cc6O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2Cc3ccccc3C13CCCCC23

Scaffold Graph/Node level:
OC1OC2CC3CCCCC3C13CCCCC23

Scaffold Graph level:
CC1CC2CC3CCCCC3C13CCCCC23

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.693

---

Chemical structure download