Summary

IMPPAT Phytochemical identifier: IMPHY007646

Phytochemical name: Anhydroscandenolide

Synonymous chemical names:
anhydroscandenolide

External chemical identifiers:
CID:101921626, ZINC:ZINC000238751621

---

Chemical structure information

SMILES:
O=C1O[C@@H]2C=C1/C=C[C@@H]1O[C@]1(C[C@H]1[C@H]2C(=C)C(=O)O1)C

InChI:
InChI=1S/C15H14O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h3-5,9-12H,1,6H2,2H3/b4-3-/t9-,10+,11+,12+,15+/m1/s1

InChIKey:
DRUYMRSAKYIRAE-ORTLFNGBSA-N

DeepSMILES:
O=CO[C@@H]C=C5/C=C[C@@H]O[C@]3C[C@H][C@H]%11C=C)C=O)O5))))))C

Functional groups:
C=C1CCOC1=O, C[C@]1(C)O[C@H]1/C=CC1=CCOC1=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3OC3C=CC3=CC(OC3=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2CC3OC3CCC3CC(OC3O)C21

Scaffold Graph level:
CC1CC2CC1CCC1CC1CC1CC(C)C(C)C21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.09

---

Chemical structure download