ITCMDBv1
IngredientID 654

2',4,4'-trihydroxy-3'-[6-hydroxy-3,7-dimethyl-2(e),7-octadienyl]chalcone

C25H28O5

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
654
Core Entity Id
3920
Source Entity Count
1
Preferred Name
2',4,4'-trihydroxy-3'-[6-hydroxy-3,7-dimethyl-2(e),7-octadienyl]chalcone
Name En
Pubchem Id
10409180
Smiles Canonical
CC(=C)C(CCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)O
Molecular Formula
C25H28O5
Molecular Weight
408.4940
Inchikey
NCHZAFAGBAEJJJ-BAYITLGHSA-N
Inchi
InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+
Isomeric Smiles
CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)O
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'-[6-hydroxy-3,7-dimethyl-2(e),7-octadienyl]chalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',4,4'-trihydroxy-3'-[6-hydroxy-3,7-dimethyl-2(e),7-octadienyl]chalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4,4'-trihydroxy-3'-[6-hydroxy-3,7-dimethyl-2(e),7-octadienyl]chalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Xanthoangelol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-(+)-1-(2,4-Dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-(+)-1-(2,4-Dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
132998-81-3
Role
alias
Source
HERB_v2
Preferred
No
Name
132998-81-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-, (2E)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-, (2E)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472953
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472953
Role
alias
Source
itcmdb_public
Preferred
No
Name
PA91X8J87C
Role
alias
Source
HERB_v2
Preferred
No
Name
PA91X8J87C
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397061
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397061
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-PA91X8J87C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PA91X8J87C
Role
alias
Source
itcmdb_public
Preferred
No
Name
xanthoangelol B
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Xanthoangelol B(2E)-(+)-1-(2,4-Dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one(E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one132998-81-32-Propen-1-one, 1-(2,4-dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-, (2E)-(+)-MLS002472953PA91X8J87CSMR001397061UNII-PA91X8J87Cxanthoangelol B

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004211
Npass
NPC475042
Tcmid
21729
Pub Chem
10409180
Tcmbank
TCMBANKIN000455

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+
Mol Wt
408.4940000000001
Smiles
CC(=C)C(CCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)O
Mol Log P
4.905500000000007
In Ch Ikey
NCHZAFAGBAEJJJ-BAYITLGHSA-N
Num Hdonors
4
Drug Likeness
0.269
Num Hacceptors
5
Isomeric Smiles
CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)O
Canonical Smiles
CC(=C)C(CCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)O
Herb Alias Names
xanthoangelol B132998-81-3(+)-Xanthoangelol BPA91X8J87CUNII-PA91X8J87CMLS002472953(E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-oneSMR001397061(2E)-(+)-1-(2,4-Dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one2-Propen-1-one, 1-(2,4-dihydroxy-3-((2E)-6-hydroxy-3,7-dimethyl-2,7-octadien-1-yl)phenyl)-3-(4-hydroxyphenyl)-, (2E)-(+)-
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Rotatable Bonds
9