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
- 35148
- Core Entity Id
- 42253
- Source Entity Count
- 1
- Preferred Name
- Thelephantin c
- Name En
- Pubchem Id
- 5321929
- Smiles Canonical
- CC(C)C(C)CC(=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
- C32H30O9
- Molecular Weight
- 558.5830
- Inchikey
- IXNCXNGAGCSAMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H30O9/c1-17(2)18(3)16-25(36)40-30-26(19-4-10-22(33)11-5-19)29(38)31(41-32(39)21-8-14-24(35)15-9-21)27(28(30)37)20-6-12-23(34)13-7-20/h4-15,17-18,33-35,37-38H,16H2,1-3H3
- Isomeric Smiles
- CC(C)C(C)CC(=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
- 6.3554
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thelephantin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thelephantin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thelephantin c
Role
preferred
Source
HERB_v2
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-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4',5-Trihydroxy-4-(4-hydroxyphenyl)-6-(((3S)-3-methylhexanoyl)oxy)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4',5-Trihydroxy-4-(4-hydroxyphenyl)-6-(((3S)-3-methylhexanoyl)oxy)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
524011-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
524011-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401337193
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401337193
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-(3,4-dimethylpentanoyloxy)-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-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate2,4',5-Trihydroxy-4-(4-hydroxyphenyl)-6-(((3S)-3-methylhexanoyl)oxy)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid524011-16-3DTXSID401337193[4-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046265
Npass
NPC139704
Tcmid
21279
Pub Chem
5321929
Tcmbank
TCMBANKIN042707
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H30O9/c1-17(2)18(3)16-25(36)40-30-26(19-4-10-22(33)11-5-19)29(38)31(41-32(39)21-8-14-24(35)15-9-21)27(28(30)37)20-6-12-23(34)13-7-20/h4-15,17-18,33-35,37-38H,16H2,1-3H3
Mol Wt
558.5830000000003
Mol Log P
6.355400000000009
In Ch Ikey
IXNCXNGAGCSAMG-UHFFFAOYSA-N
Tcm Name
金黄革菌
Tcm Name2
JIN HUANG GE JUN
Mol2 Path
/TCM_database/2007_3d_all/21295.mol2
Reference
2038
Num Hdonors
5
Tcm Name En
Goldenyellow Thelephore*
Drug Likeness
0.094
Num Hacceptors
9
Isomeric Smiles
CC(C)C(C)CC(=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
CC(C)C(C)CC(=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-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate(4-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate2,4',5-Trihydroxy-4-(4-hydroxyphenyl)-6-(((3S)-3-methylhexanoyl)oxy)-(1,1'-biphenyl)-3-yl 4-hydroxybenzoic acid2,4',5-Trihydroxy-4-(4-hydroxyphenyl)-6-{[(3S)-3-methylhexanoyl]oxy}-[1,1'-biphenyl]-3-yl 4-hydroxybenzoic acidDTXSID401337193524011-16-3
Molecular Weight
558.6 g/mol
Molecular Formula
C32H30O9
Num Rotatable Bonds
8