Summary

IMPPAT Phytochemical identifier: IMPHY013104

Phytochemical name: Shoreic acid

Synonymous chemical names:
shoreic acid

External chemical identifiers:
CID:12315515, ChEMBL:CHEMBL479139, ZINC:ZINC000039205940, MolPort-035-706-350

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Chemical structure information

SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C(=C)C

InChI:
InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1

InChIKey:
ZKBGKWZSOPPDSD-INPVNEGFSA-N

DeepSMILES:
OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))C))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C(C3CCCO3)CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C(C3CCCO3)CCC21

Scaffold Graph level:
C1CCC(C2CCC3C4CCCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.904

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Chemical structure download