Summary

IMPPAT Phytochemical identifier: IMPHY010854

Phytochemical name: Taxodione

Synonymous chemical names:
taxodione

External chemical identifiers:
CID:73588, ChEMBL:CHEMBL235195, ChEBI:9419, ZINC:ZINC000030726792, FDASRS:W96G420HJX, SureChEMBL:SCHEMBL3847860

---

Chemical structure information

SMILES:
CC(C1=CC2=CC(=O)[C@@H]3[C@](C2=C(C1=O)O)(C)CCCC3(C)C)C

InChI:
InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1

InChIKey:
FNNZMRSRVYUVQT-AZUAARDMSA-N

DeepSMILES:
CCC=CC=CC=O)[C@@H][C@]C6=CC%10=O))O)))C)CCCC6C)C))))))))))))C

Functional groups:
CC1=CC2=CC(=O)CCC2=C(O)C1=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC(=O)C3CCCCC3C2=C1

Scaffold Graph/Node level:
OC1CCC2CC(O)C3CCCCC3C2C1

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abeoabietane diterpenoids, Totarane diterpenoids

NP-Likeness score: 2.727

---

Chemical structure download