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
- 16703
- Core Entity Id
- 21736
- Source Entity Count
- 1
- Preferred Name
- Dengibsin
- Name En
- Pubchem Id
- 10879298
- Smiles Canonical
- COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.2300
- Inchikey
- BNLICISMBGNGFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O4/c1-18-11-6-7(15)5-9-13(11)12-8(14(9)17)3-2-4-10(12)16/h2-6,15-16H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
- Cas Id
- 97915-33-8
- Ob Score
- Mol Logp
- 2.3178
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dengibsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dengibsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dengibsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dengibsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-Dihydroxy-4-methoxy-9H-fluoren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-4-methoxy-9H-fluoren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BNLICISMBGNGFN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
BNLICISMBGNGFN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7792240
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7792240
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Dihydroxy-4-methoxy-9H-fluoren-9-oneBNLICISMBGNGFN-UHFFFAOYSA-NSCHEMBL7792240
Cross References
Trusted external identifiers retained for this final record.
Cas
97915-33-8
Herb
HBIN023317
Npass
NPC279479
Tcmid
5127
Tcm Id
5022
Pub Chem
10879298
Tcmbank
TCMBANKIN044376
Etcm Ingredient
Dengibsin
Itcmdb Generated
ITX-INGREDIENT-B4A8FE240DDA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H10O4/c1-18-11-6-7(15)5-9-13(11)12-8(14(9)17)3-2-4-10(12)16/h2-6,15-16H,1H3
Mol Wt
242.23
Cas Id
97915-33-8
Smiles
COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
Mol Log P
2.317800000000001
In Ch Ikey
BNLICISMBGNGFN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05128.mol2
Reference
5171
Num Hdonors
2
Drug Likeness
0.687
Num Hacceptors
4
Isomeric Smiles
COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
Canonical Smiles
COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
Herb Alias Names
2,5-Dihydroxy-4-methoxy-9H-fluoren-9-oneSCHEMBL7792240BNLICISMBGNGFN-UHFFFAOYSA-N
Molecular Weight
242.060
Molecular Weight
242.23
Molecular Formula
C14H10O4
Molecular Formula
C14H10O4
Molecular Formula
C14H10O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.513
Quantitative Estimate Of Drug Likeness（Qed）
0.687