Summary

IMPPAT Phytochemical identifier: IMPHY001412

Phytochemical name: Trachyloban-19-oicacid

Synonymous chemical names:
trachyloban-19-oic acid

External chemical identifiers:
CID:44560009, ChEMBL:CHEMBL511801, ZINC:ZINC000101675845

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Chemical structure information

SMILES:
OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H]2[C@@H](C1)[C@@]2(C3)C)C

InChI:
InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14-,15-,17+,18-,19+,20-/m0/s1

InChIKey:
FLGAFUAMEXILLB-KDGRZGFDSA-N

DeepSMILES:
OC=O)[C@@]C)CCC[C@@][C@@H]6CC[C@][C@H]6C[C@H][C@@H]C6)[C@@]3C7)C))))))))))C

Functional groups:
CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CC4C(CC21)C4C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CC4C(CC21)C4C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CC4C(CC21)C4C3

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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: Trachylobane diterpenoids

NP-Likeness score: 3.388

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Chemical structure download