Summary

IMPPAT Phytochemical identifier: IMPHY008808

Phytochemical name: Querspicatin B

Synonymous chemical names:
querspicatin b

External chemical identifiers:
CID:14563734

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@]3([C@@]([C@]1(C)CC2)(C)C(=O)C[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O)C

InChI:
InChI=1S/C30H48O3/c1-18(2)19-9-12-26(5)15-16-27(6)20(24(19)26)10-14-30(33)28(7)13-11-22(31)25(3,4)21(28)17-23(32)29(27,30)8/h19-22,24,31,33H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,26+,27+,28-,29-,30-/m0/s1

InChIKey:
VMJFDUVUDYSBOF-RENJGVPESA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@][C@@][C@]6C)CC%10)))C)C=O)C[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C2CCC3C4CCCC4CCC3C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCC3C4CCCC4CCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCC3C4CCCC4CCC3C12

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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: 2.691

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Chemical structure download