Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8405
- Core Entity Id
- 12513
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-6-(2-(r)-hydroxy-3-methylbut-3-enyl)coumarin
- Name En
- Pubchem Id
- 12050842
- Smiles Canonical
- CC(=C)C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- JEWBSPSVQWSESZ-LLVKDONJSA-N
- Inchi
- InChI=1S/C14H14O4/c1-8(2)11(15)6-10-5-9-3-4-14(17)18-13(9)7-12(10)16/h3-5,7,11,15-16H,1,6H2,2H3/t11-/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9781
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-6-(2-(R)-hydroxy-3-methylbut-3-enyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-6-(2-(r)-hydroxy-3-methylbut-3-enyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-6-(2-(r)-hydroxy-3-methylbut-3-enyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-6-(2-(r)-hydroxy-3-methylbut-3-enyl)coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
156547-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
156547-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-((2R)-2-hydroxy-3-methylbut-3-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50292578
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50292578
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461949
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461949
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
156547-96-57-hydroxy-6-((2R)-2-hydroxy-3-methylbut-3-enyl)chromen-2-one7-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]chromen-2-oneBDBM50292578CHEMBL461949
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013250
Npass
NPC194277
Tcmid
10196
Pub Chem
12050842
Tcmbank
TCMBANKIN042641
Etcm Ingredient
7-Hydroxy-6-(2-(R)-hydroxy-3-methylbut-3-enyl)coumarin
Itcmdb Generated
ITX-INGREDIENT-E63AC11A92FB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14O4/c1-8(2)11(15)6-10-5-9-3-4-14(17)18-13(9)7-12(10)16/h3-5,7,11,15-16H,1,6H2,2H3/t11-/m1/s1
Mol Wt
246.262
Smiles
CC(=C)C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Mol Log P
1.9781
In Ch Ikey
JEWBSPSVQWSESZ-LLVKDONJSA-N
Mol2 Path
/TCM_database/2007_3d_all/10197.mol2
Reference
3058
Num Hdonors
2
Drug Likeness
0.641
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Canonical Smiles
CC(=C)C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Herb Alias Names
CHEMBL4619497-hydroxy-6-((2R)-2-hydroxy-3-methylbut-3-enyl)chromen-2-one7-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]chromen-2-oneBDBM50292578156547-96-5
Molecular Weight
246.090
Molecular Weight
246.26 g/mol
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.641