Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34916
- Core Entity Id
- 41997
- Source Entity Count
- 1
- Preferred Name
- Terrestrin b
- Name En
- Pubchem Id
- 60202116
- Smiles Canonical
- CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
- Molecular Formula
- C26H26O8
- Molecular Weight
- 466.4860
- Inchikey
- FFPZYYPNTLAVJE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H26O8/c1-3-5-19(29)33-25-21(15-7-11-17(27)12-8-15)23(31)24(32)22(16-9-13-18(28)14-10-16)26(25)34-20(30)6-4-2/h7-14,27-28,31-32H,3-6H2,1-2H3
- Isomeric Smiles
- CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
- Cas Id
- Ob Score
- Mol Logp
- 5.2540
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terrestrin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terrestrin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
terrestrin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(Butanoyloxy)-4',5,6-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Butanoyloxy)-4',5,6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
858134-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
858134-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:222390
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:222390
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-butanoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-butanoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(Butanoyloxy)-4',5,6-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl butanoic acid2-(Butanoyloxy)-4',5,6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acid858134-24-4CHEBI:222390[2-butanoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] butanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045991
Npass
NPC277714
Tcmid
20991
Pub Chem
60202116
Tcmbank
TCMBANKIN041433
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26O8/c1-3-5-19(29)33-25-21(15-7-11-17(27)12-8-15)23(31)24(32)22(16-9-13-18(28)14-10-16)26(25)34-20(30)6-4-2/h7-14,27-28,31-32H,3-6H2,1-2H3
Mol Wt
466.4860000000002
Smiles
CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
Mol Log P
5.254000000000008
In Ch Ikey
FFPZYYPNTLAVJE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21007.mol2
Reference
5276
Num Hdonors
4
Drug Likeness
0.201
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
Canonical Smiles
CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
Herb Alias Names
[2-butanoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] butanoate(2-butanoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) butanoate2-(Butanoyloxy)-4',5,6-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl butanoic acid2-(Butanoyloxy)-4',5,6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acidCHEBI:222390858134-24-4
Molecular Weight
466.5 g/mol
Molecular Formula
C26H26O8
Molecular Formula
C26H26O8
Num Rotatable Bonds
8