Summary

IMPPAT Phytochemical identifier: IMPHY017074

Phytochemical name: Methyl neoabietate

Synonymous chemical names:
me-neoabietate, methyl neoabiatate, methyl neoabietate, neoabietic acid methyl ester

External chemical identifiers:
CID:13710768, FDASRS:0EDG0WM942

---

Chemical structure information

SMILES:
COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C

InChI:
InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13,17-18H,6-12H2,1-5H3/t17-,18+,20+,21+/m0/s1

InChIKey:
XLNYKQDSHLEWFW-UYWIDEMCSA-N

DeepSMILES:
COC=O)[C@]C)CCC[C@][C@H]6CCC=CC=CC)C))CC[C@H]%106)))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=C2CCC3CCCCC3C2CC1

Scaffold Graph/Node level:
CC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

---

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: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 2.744

---

Chemical structure download