Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15637
- Core Entity Id
- 20547
- Source Entity Count
- 1
- Preferred Name
- Curtisian o
- Name En
- Pubchem Id
- 10365840
- Smiles Canonical
- CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O
- Molecular Formula
- C24H22O8
- Molecular Weight
- 438.4320
- Inchikey
- BSJOLHMOYJHLCD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H22O8/c1-3-4-18(28)32-24-20(15-7-11-17(27)12-8-15)21(29)23(31-13(2)25)19(22(24)30)14-5-9-16(26)10-6-14/h5-12,26-27,29-30H,3-4H2,1-2H3
- Isomeric Smiles
- CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4738
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Curtisian O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curtisian o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curtisian o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
curtisian o
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
670220-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
670220-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:211625
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:211625
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL563012
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL563012
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] Butanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) butanoate6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl butanoic acid6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acid670220-64-1CHEBI:211625CHEMBL563012[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] Butanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022008
Npass
NPC113790
Tcmid
4410
Pub Chem
10365840
Tcmbank
TCMBANKIN043144
Etcm Ingredient
Curtisian O
Itcmdb Generated
ITX-INGREDIENT-6ECE5171A91C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H22O8/c1-3-4-18(28)32-24-20(15-7-11-17(27)12-8-15)21(29)23(31-13(2)25)19(22(24)30)14-5-9-16(26)10-6-14/h5-12,26-27,29-30H,3-4H2,1-2H3
Mol Wt
438.4320000000001
Smiles
CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O
Mol Log P
4.473800000000006
In Ch Ikey
BSJOLHMOYJHLCD-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04411.mol2
Reference
4379
Num Hdonors
4
Drug Likeness
0.252
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O
Canonical Smiles
CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O
Herb Alias Names
[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] Butanoate(4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) butanoate6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-3-yl butanoic acid6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acidCHEMBL563012CHEBI:211625670220-64-1
Molecular Weight
438.130
Molecular Weight
438.4 g/mol
Molecular Formula
C24H22O8
Molecular Formula
C24H22O8
Molecular Formula
C24H22O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.252