Summary

IMPPAT Phytochemical identifier: IMPHY006075

Phytochemical name: 22-Hydroxytingenone

Synonymous chemical names:
tingenin b

External chemical identifiers:
CID:73147, ChEMBL:CHEMBL402975, ZINC:ZINC000005823171, SureChEMBL:SCHEMBL20957640

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Chemical structure information

SMILES:
C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C

InChI:
InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1

InChIKey:
QIRUFAFQGKOTKA-ZRWKYKNNSA-N

DeepSMILES:
C[C@@H]C[C@@H][C@@][C@@H]C6=O))O))C)CC[C@][C@@]6C)CC[C@@]C6=CC=CC6=CC=O)C=C6C))O)))))))))C)))))C

Functional groups:
CC(C)=O, CC1=C(O)C(=O)C=C2CC(C)=CC=C21, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3C(CCC4C3CCC3CC(=O)CCC34)C2=C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC(O)CCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC(C)CCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP-Likeness score: 3.437

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Chemical structure download