Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35147
- Core Entity Id
- 42252
- Source Entity Count
- 1
- Preferred Name
- Thelephantin b
- Name En
- Pubchem Id
- 5321928
- Smiles Canonical
- CCCCCC(=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
- C31H28O9
- Molecular Weight
- 544.5560
- Inchikey
- PVJPNBBVZSBLLI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H28O9/c1-2-3-4-5-24(35)39-29-25(18-6-12-21(32)13-7-18)28(37)30(40-31(38)20-10-16-23(34)17-11-20)26(27(29)36)19-8-14-22(33)15-9-19/h6-17,32-34,36-37H,2-5H2,1H3
- Isomeric Smiles
- CCCCCC(=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
- 6.2535
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thelephantin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thelephantin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thelephantin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金黄革菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN HUANG GE JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Goldenyellow Thelephore*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
524011-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
524011-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Hexanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Hexanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:198134
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:198134
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701337192
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701337192
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-hexanoyloxy-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.
金黄革菌JIN HUANG GE JUNGoldenyellow Thelephore*(4-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate524011-15-26-(Hexanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acidCHEBI:198134DTXSID701337192[4-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046264
Npass
NPC168264
Tcmid
21278
Pub Chem
5321928
Tcmbank
TCMBANKIN044943
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H28O9/c1-2-3-4-5-24(35)39-29-25(18-6-12-21(32)13-7-18)28(37)30(40-31(38)20-10-16-23(34)17-11-20)26(27(29)36)19-8-14-22(33)15-9-19/h6-17,32-34,36-37H,2-5H2,1H3
Mol Wt
544.5560000000003
Mol Log P
6.253500000000009
In Ch Ikey
PVJPNBBVZSBLLI-UHFFFAOYSA-N
Tcm Name
金黄革菌
Tcm Name2
JIN HUANG GE JUN
Mol2 Path
/TCM_database/2007_3d_all/21294.mol2
Reference
2038
Num Hdonors
5
Tcm Name En
Goldenyellow Thelephore*
Drug Likeness
0.071
Num Hacceptors
9
Isomeric Smiles
CCCCCC(=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
CCCCCC(=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-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate(4-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate6-(Hexanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid6-(Hexanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoic acidCHEBI:198134DTXSID701337192524011-15-2
Molecular Weight
544.5 g/mol
Molecular Formula
C31H28O9
Num Rotatable Bonds
9