Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35876
- Core Entity Id
- 43065
- Source Entity Count
- 1
- Preferred Name
- Trisflavaspidicacid
- Name En
- Pubchem Id
- 181469
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O
- Molecular Formula
- C35H42O12
- Molecular Weight
- 654.7090
- Inchikey
- YAWQELJXNKRLJI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H42O12/c1-7-10-20(36)23-27(40)15(4)26(39)16(29(23)42)13-17-28(41)18(31(44)24(30(17)43)21(37)11-8-2)14-19-32(45)25(22(38)12-9-3)34(47)35(5,6)33(19)46/h39-46H,7-14H2,1-6H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.9298
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trisflavaspidicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trisflavaspidicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trisflavaspidicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4- dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-(1-oxobutyl)-5-((2,4,6- trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)phenyl)methyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4- dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-(1-oxobutyl)-5-((2,4,6- trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)phenyl)methyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanoyl-4-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanoyl-4-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
36253-23-3
Role
alias
Source
HERB_v2
Preferred
No
Name
36253-23-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40957640
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40957640
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisflavaspidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisflavaspidic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4- dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-(1-oxobutyl)-5-((2,4,6- trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)phenyl)methyl)-2-Butanoyl-4-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one36253-23-3DTXSID40957640Trisflavaspidic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047214
Npass
NPC60803
Tcmid
22017
Pub Chem
181469
Tcmbank
TCMBANKIN032788
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H42O12/c1-7-10-20(36)23-27(40)15(4)26(39)16(29(23)42)13-17-28(41)18(31(44)24(30(17)43)21(37)11-8-2)14-19-32(45)25(22(38)12-9-3)34(47)35(5,6)33(19)46/h39-46H,7-14H2,1-6H3
Mol Wt
654.7090000000004
Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O
Mol Log P
5.929820000000007
In Ch Ikey
YAWQELJXNKRLJI-UHFFFAOYSA-N
Num Hdonors
8
Drug Likeness
0.093
Num Hacceptors
12
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O
Herb Alias Names
36253-23-3Trisflavaspidic acidDTXSID409576402,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4- dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-(1-oxobutyl)-5-((2,4,6- trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)phenyl)methyl)-2-Butanoyl-4-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Molecular Weight
654.7 g/mol
Molecular Formula
C35H42O12
Molecular Formula
C35H42O12
Num Rotatable Bonds
13