Summary

IMPPAT Phytochemical identifier: IMPHY008806

Phytochemical name: Querspicatin A

Synonymous chemical names:
querspicatin a

External chemical identifiers:
CID:14563730, ZINC:ZINC000255220456

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Chemical structure information

SMILES:
O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC(=O)[C@@]1([C@]2(O)CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C39H54O6/c1-23(2)25-13-16-35(5)19-20-36(6)26(33(25)35)14-18-39(44)37(7)17-15-31(34(3,4)29(37)22-30(42)38(36,39)8)45-32(43)12-10-24-9-11-27(40)28(41)21-24/h9-12,21,25-26,29,31,33,40-41,44H,1,13-20,22H2,2-8H3/b12-10+/t25-,26+,29-,31-,33+,35+,36+,37-,38-,39-/m0/s1

InChIKey:
IXNIDNPLPFLRTD-AJOHHVSBSA-N

DeepSMILES:
O=CO[C@H]CC[C@][C@H]C6C)C))CC=O)[C@@][C@]6O)CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C)))))))))C)))))C))))))/C=C/cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C(CC(=O)C3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(C1)CC(O)C1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(C1)CC(C)C1C2CCC2C3CCCC3CCC21

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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: Lupane triterpenoids

NP-Likeness score: 2.376

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Chemical structure download