ITCMDBv1
IngredientID 151

2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone

C25H26O6

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Herb: 1Ingredient: 1Target: 10Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
151
Core Entity Id
1481
Source Entity Count
1
Preferred Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Name En
Pubchem Id
15231527
Smiles Canonical
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C
Molecular Formula
C25H26O6
Molecular Weight
422.4770
Inchikey
KATQHJZHAFCFAQ-UHFFFAOYSA-N
Inchi
InChI=1S/C25H26O6/c1-13(2)5-7-16-19(27)10-9-17(23(16)29)25-18(8-6-14(3)4)24(30)22-20(28)11-15(26)12-21(22)31-25/h5-6,9-12,26-29H,7-8H2,1-4H3
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C
Cas Id
100187-66-4
Ob Score
1.2196
Mol Logp
5.2998
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.4150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dihydroxy-3-(3-Methylbut-2-Enyl)Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dihydroxy-3-(3-Methylbut-2-Enyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
100187-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
100187-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0498838
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0498838
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85106
Role
alias
Source
HERB_v2
Preferred
No
Name
D85106
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54710
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54710
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10375
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10375
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuwanon T
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuwanon T
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110896
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110896
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

100187-66-42-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-chromenone2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-oneCS-0498838D85106DA-54710HY-N10375Kuwanon TLMPK12110896

Cross References

Trusted external identifiers retained for this final record.

Cas
100187-66-4
Herb
HBIN003655
Npass
NPC71429
Tcmsp
MOL012706
Sym Map
SMIT13440
Pub Chem
15231527
Tcmbank
TCMBANKIN020391
Etcm Ingredient
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Itcmdb Generated
ITX-INGREDIENT-BDD604BB4B36

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C25H26O6/c1-13(2)5-7-16-19(27)10-9-17(23(16)29)25-18(8-6-14(3)4)24(30)22-20(28)11-15(26)12-21(22)31-25/h5-6,9-12,26-29H,7-8H2,1-4H3
Mol Wt
422.4770000000001
Cas Id
100187-66-4
Mol Log P
5.299800000000006
Version
v1,v2
In Ch Ikey
KATQHJZHAFCFAQ-UHFFFAOYSA-N
Ob Score
1.2196031.2196030451.22
Suppress
0
Num Hdonors
4
Drug Likeness
0.415
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C
Molecule Weight
422.51
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C
Herb Alias Names
Kuwanon T100187-66-42-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one2-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-oneHY-N10375LMPK12110896DA-54710CS-0498838D85106
Molecular Weight
422.170
Molecular Weight
422.47
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.199
Quantitative Estimate Of Drug Likeness（Qed）
0.415