Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12730
- Core Entity Id
- 17321
- Source Entity Count
- 1
- Preferred Name
- Biondinin e
- Name En
- Pubchem Id
- 71448951
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)OC)CO)OC
- Molecular Formula
- C23H30O7
- Molecular Weight
- 418.4860
- Inchikey
- YXUCYRZBYKYWRG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H30O7/c1-25-18-8-6-14(10-20(18)27-3)22(29-5)17-13-30-23(16(17)12-24)15-7-9-19(26-2)21(11-15)28-4/h6-11,16-17,22-24H,12-13H2,1-5H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)OC)CO)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4047
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biondinin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biondinin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biondinin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
biondinin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C17852
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17852
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C17852
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018530
Tcmid
2391
Pub Chem
71448951
Tcmbank
TCMBANKIN045425
Etcm Ingredient
Biondinin E
Itcmdb Generated
ITX-INGREDIENT-7DF2719CE6A6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O7/c1-25-18-8-6-14(10-20(18)27-3)22(29-5)17-13-30-23(16(17)12-24)15-7-9-19(26-2)21(11-15)28-4/h6-11,16-17,22-24H,12-13H2,1-5H3
Mol Wt
418.4860000000002
Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)OC)CO)OC
Mol Log P
3.404700000000003
In Ch Ikey
YXUCYRZBYKYWRG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02391.mol2
Reference
8
Num Hdonors
1
Drug Likeness
0.669
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)OC)CO)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)OC)CO)OC
Herb Alias Names
C17852
Molecular Weight
418.200
Molecular Weight
418.5 g/mol
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.669