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
- 12726
- Core Entity Id
- 17316
- Source Entity Count
- 1
- Preferred Name
- Biondinin a
- Name En
- Pubchem Id
- 10547412
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC
- Molecular Formula
- C21H26O6
- Molecular Weight
- 374.4330
- Inchikey
- WEHBLBCFYOXDFI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H26O6/c1-24-18-7-6-14(10-20(18)26-3)21-16(12-22)15-11-17(23)19(25-2)9-13(15)5-4-8-27-21/h6-7,9-11,16,21-23H,4-5,8,12H2,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC
- Cas Id
- 142942-84-5
- Ob Score
- Mol Logp
- 3.1980
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biondinin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biondinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Biondinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
biondinin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C17848
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17848
Role
alias
Source
HERB_v2
Preferred
No
Name
C21H26O6
Role
alias
Source
HERB_v2
Preferred
No
Name
C21H26O6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C17848C21H26O6
Cross References
Trusted external identifiers retained for this final record.
Cas
142942-84-5
Herb
HBIN018526
Tcmid
2387
Tcm Id
6202
Pub Chem
10547412
Tcmbank
TCMBANKIN049873
Etcm Ingredient
Biondinin A
Itcmdb Generated
ITX-INGREDIENT-4998982B0BD0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O6/c1-24-18-7-6-14(10-20(18)26-3)21-16(12-22)15-11-17(23)19(25-2)9-13(15)5-4-8-27-21/h6-7,9-11,16,21-23H,4-5,8,12H2,1-3H3
Mol Wt
374.4330000000001
Cas Id
142942-84-5
Smiles
COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC
Mol Log P
3.198000000000002
In Ch Ikey
WEHBLBCFYOXDFI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02387.mol2
Reference
8, 660
Num Hdonors
2
Drug Likeness
0.837
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC
Herb Alias Names
C21H26O6C17848
Molecular Weight
374.170
Molecular Weight
374.43
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.780
Quantitative Estimate Of Drug Likeness（Qed）
0.837