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
- 18486
- Core Entity Id
- 23725
- Source Entity Count
- 1
- Preferred Name
- Erycibenin a
- Name En
- Pubchem Id
- 11337736
- Smiles Canonical
- CC(C)(C(CC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O)O)O
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- ZTEAOMCBLMDBDX-INIZCTEOSA-N
- Inchi
- InChI=1S/C20H20O7/c1-20(2,26)16(23)7-12-14(22)8-15-17(18(12)24)19(25)13(9-27-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-24,26H,7H2,1-2H3/t16-/m0/s1
- Isomeric Smiles
- CC(C)([C@H](CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2511
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erycibenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erycibenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erycibenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
erycibenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
857249-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
857249-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL241817
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL241817
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
857249-88-8CHEMBL241817
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025635
Npass
NPC51070
Tcmid
7299
Pub Chem
11337736
Tcmbank
TCMBANKIN037623
Etcm Ingredient
Erycibenin A
Itcmdb Generated
ITX-INGREDIENT-9FE499616F6B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O7/c1-20(2,26)16(23)7-12-14(22)8-15-17(18(12)24)19(25)13(9-27-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-24,26H,7H2,1-2H3/t16-/m0/s1
Mol Wt
372.373
Smiles
CC(C)(C(CC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O)O)O
Mol Log P
2.251100000000002
In Ch Ikey
ZTEAOMCBLMDBDX-INIZCTEOSA-N
Mol2 Path
/TCM_database/2007_3d_all/07300.mol2
Reference
4095
Num Hdonors
5
Drug Likeness
0.475
Num Hacceptors
7
Isomeric Smiles
CC(C)([C@H](CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O)O
Canonical Smiles
CC(C)(C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O)O
Herb Alias Names
CHEMBL241817857249-88-8
Molecular Weight
372.120
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.725
Quantitative Estimate Of Drug Likeness（Qed）
0.475