ITCMDBv1
IngredientID 653

2',4',4-Trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone

C25H28O5

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
653
Core Entity Id
3919
Source Entity Count
1
Preferred Name
2',4',4-trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone
Name En
2',4',4-Trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone
Pubchem Id
72812157
Smiles Canonical
CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C
Molecular Formula
C25H28O5
Molecular Weight
408.4940
Inchikey
CYHUVDXNYPUGML-UHFFFAOYSA-N
Inchi
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)24(29)15-21-23(28)14-12-20(25(21)30)22(27)13-9-18-7-10-19(26)11-8-18/h5,7-14,24,26,28-30H,3-4,6,15H2,1-2H3
Isomeric Smiles
CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C
Cas Id
Ob Score
Mol Logp
4.9055
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
9
Drug Likeness
0.2690
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2',4',4-trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',4',4-trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',4',4-trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004210
Tcmid
21733
Pub Chem
72812157
Tcmbank
TCMBANKIN033412

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)24(29)15-21-23(28)14-12-20(25(21)30)22(27)13-9-18-7-10-19(26)11-8-18/h5,7-14,24,26,28-30H,3-4,6,15H2,1-2H3
Mol Wt
408.4940000000001
Smiles
CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C
Mol Log P
4.905500000000007
In Ch Ikey
CYHUVDXNYPUGML-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.269
Num Hacceptors
5
Isomeric Smiles
CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C
Canonical Smiles
CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C
Molecular Weight
408.5 g/mol
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Rotatable Bonds
9