Summary

IMPPAT Phytochemical identifier: IMPHY014658

Phytochemical name: Kauran-18-al

Synonymous chemical names:
kauran-18-al

External chemical identifiers:
CID:129848146

---

Chemical structure information

SMILES:
O=CC[C@]12CCCC([C@@H]2CC[C@@]23[C@H]1CC[C@@H](C2)[C@@H](C3)C)(C)C

InChI:
InChI=1S/C21H34O/c1-15-13-20-10-7-17-19(2,3)8-4-9-21(17,11-12-22)18(20)6-5-16(15)14-20/h12,15-18H,4-11,13-14H2,1-3H3/t15-,16+,17+,18-,20+,21+/m1/s1

InChIKey:
TYQFXTOZUYTXRA-SBPVMYIFSA-N

DeepSMILES:
O=CC[C@@]CCCC[C@@H]6CC[C@@][C@H]%10CC[C@@H]C6)[C@@H]C7)C))))))))))C)C

Functional groups:
CC=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

---

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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 2.88

---

Chemical structure download