Summary

IMPPAT Phytochemical identifier: IMPHY006236

Phytochemical name: Polyalthialdoic acid

Synonymous chemical names:
polyalthialdoic acid

External chemical identifiers:
CID:6438696, ZINC:ZINC000013400658

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Chemical structure information

SMILES:
O=C/C(=CC(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C

InChI:
InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12-/t15-,17+,19+,20+/m1/s1

InChIKey:
LUZARHTWSOXFLP-DQLOYZPXSA-N

DeepSMILES:
O=C/C=CC=O)O)))/CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.106

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Chemical structure download