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
- 12615
- Core Entity Id
- 17191
- Source Entity Count
- 1
- Preferred Name
- Bhubaneswin
- Name En
- Pubchem Id
- 5379164
- Smiles Canonical
- COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- FPNXOLDQQJUBJG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c1-23-15-9-14-11(4-7-16(21)24-14)8-12(15)18-13(20)5-2-10-3-6-17(22)25-19(10)18/h2-9,20H,1H3
- Isomeric Smiles
- COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2806
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bhubaneswin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bhubaneswin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bhubaneswin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bhubaneswin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石椒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sessile-fruit Chinaure
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
FPNXOLDQQJUBJG-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
FPNXOLDQQJUBJG-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石椒草SHI JIAO CAOSessile-fruit ChinaureCoumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-FPNXOLDQQJUBJG-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018390
Npass
NPC196992
Tcmid
2342
Pub Chem
5379164
Tcmbank
TCMBANKIN043185
Etcm Ingredient
Bhubaneswin
Itcmdb Generated
ITX-INGREDIENT-60F67FB29750
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H12O6/c1-23-15-9-14-11(4-7-16(21)24-14)8-12(15)18-13(20)5-2-10-3-6-17(22)25-19(10)18/h2-9,20H,1H3
Mol Wt
336.299
Mol Log P
3.280600000000003
In Ch Ikey
FPNXOLDQQJUBJG-UHFFFAOYSA-N
Tcm Name
石椒草
Tcm Name2
SHI JIAO CAO
Mol2 Path
/TCM_database/2007_3d_all/02342.mol2
Reference
2495
Num Hdonors
1
Tcm Name En
Sessile-fruit Chinaure
Drug Likeness
0.565
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O
Canonical Smiles
COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O
Herb Alias Names
Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-FPNXOLDQQJUBJG-UHFFFAOYSA-N
Molecular Weight
336.060
Molecular Weight
336.3 g/mol
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.519
Quantitative Estimate Of Drug Likeness（Qed）
0.565