Summary

IMPPAT Phytochemical identifier: IMPHY007699

Phytochemical name: Antiquol A

Synonymous chemical names:
antiquol a

External chemical identifiers:
CID:14543443, ZINC:ZINC000238730775

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Chemical structure information

SMILES:
O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C)/C=C/c1ccccc1

InChI:
InChI=1S/C39H58O3/c1-27(2)13-12-23-39(8,41)32-21-26-37(6)30-17-18-31-35(3,4)33(42-34(40)19-16-28-14-10-9-11-15-28)22-24-36(31,5)29(30)20-25-38(32,37)7/h9-11,13-16,19,29-33,41H,12,17-18,20-26H2,1-8H3/b19-16+/t29-,30+,31-,32-,33-,36+,37-,38+,39-/m0/s1

InChIKey:
VNLXUAZIWQQYHP-VNHAUEBOSA-N

DeepSMILES:
O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@H][C@@H]6CC[C@][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))C)))))))))C))))))/C=C/cccccc6

Functional groups:
CC=C(C)C, CO, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.425

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Chemical structure download