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
- 35146
- Core Entity Id
- 42251
- Source Entity Count
- 1
- Preferred Name
- Thelephantin a
- Name En
- Pubchem Id
- 5321927
- Smiles Canonical
- CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
- Molecular Formula
- C29H24O9
- Molecular Weight
- 516.5020
- Inchikey
- CNDDIRNNJHDZCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H24O9/c1-2-3-22(33)37-27-23(16-4-10-19(30)11-5-16)26(35)28(38-29(36)18-8-14-21(32)15-9-18)24(25(27)34)17-6-12-20(31)13-7-17/h4-15,30-32,34-35H,2-3H2,1H3
- Isomeric Smiles
- CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4733
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thelephantin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thelephantin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thelephantin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
522649-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
522649-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:203040
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203040
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001337191
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001337191
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q62076156
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q62076156
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-butanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-butanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
522649-86-16-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid6-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoic acidCHEBI:203040DTXSID001337191Q62076156[4-butanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046263
Npass
NPC7506
Tcmid
21277
Pub Chem
5321927
Tcmbank
TCMBANKIN049621
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H24O9/c1-2-3-22(33)37-27-23(16-4-10-19(30)11-5-16)26(35)28(38-29(36)18-8-14-21(32)15-9-18)24(25(27)34)17-6-12-20(31)13-7-17/h4-15,30-32,34-35H,2-3H2,1H3
Mol Wt
516.5020000000002
Smiles
CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
Mol Log P
5.473300000000008
In Ch Ikey
CNDDIRNNJHDZCC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21293.mol2
Reference
2038
Num Hdonors
5
Drug Likeness
0.122
Num Hacceptors
9
Isomeric Smiles
CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
Canonical Smiles
CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
Herb Alias Names
[4-butanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate(4-butanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate6-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid6-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoic acidCHEBI:203040DTXSID001337191Q62076156522649-86-1
Molecular Weight
516.5 g/mol
Molecular Formula
C29H24O9
Molecular Formula
C29H24O9
Num Rotatable Bonds
7