Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8479
- Core Entity Id
- 12593
- Source Entity Count
- 1
- Preferred Name
- 7-methoxy-8-(2'-methoxy-3'-hydroxy-3’-methyl-butyl)coumarin
- Name En
- Pubchem Id
- 91511982
- Smiles Canonical
- CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O
- Molecular Formula
- C16H20O5
- Molecular Weight
- 292.3310
- Inchikey
- BJKLRKFULSVNGY-CQSZACIVSA-N
- Inchi
- InChI=1S/C16H20O5/c1-16(2,18)14(20-4)8-11-7-10-5-6-15(17)21-13(10)9-12(11)19-3/h5-7,9,14,18H,8H2,1-4H3/t14-/m1/s1
- Isomeric Smiles
- CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1300
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxy-8-(2'-Methoxy-3'-hydroxy-3’-methylbutyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-8-(2'-methoxy-3'-hydroxy-3’-methyl-butyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-8-(2'-methoxy-3'-hydroxy-3’-methyl-butyl)coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-methoxy-8-(2'-methoxy-3'-hydroxy-3’-methyl-butyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-[(2R)-3-hydroxy-2-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2R)-3-hydroxy-2-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50591788
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50591788
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5174139
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5174139
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Methoxy-8-(2'-Methoxy-3'-hydroxy-3’-methylbutyl)coumarin6-[(2R)-3-hydroxy-2-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-oneBDBM50591788CHEMBL5174139
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013330
Tcmid
13989
Pub Chem
91511982
Tcmbank
TCMBANKIN028194
Etcm Ingredient
7-Methoxy-8-(2'-Methoxy-3'-hydroxy-3’-methylbutyl)coumarin
Itcmdb Generated
ITX-INGREDIENT-9D9B71EFBC7A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O5/c1-16(2,18)14(20-4)8-11-7-10-5-6-15(17)21-13(10)9-12(11)19-3/h5-7,9,14,18H,8H2,1-4H3/t14-/m1/s1
Mol Wt
292.331
Smiles
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O
Mol Log P
2.13
In Ch Ikey
BJKLRKFULSVNGY-CQSZACIVSA-N
Num Hdonors
1
Drug Likeness
0.855
Num Hacceptors
5
Isomeric Smiles
CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O
Canonical Smiles
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O
Herb Alias Names
CHEMBL5174139BDBM505917886-[(2R)-3-hydroxy-2-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-one
Molecular Weight
292.130
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.225
Quantitative Estimate Of Drug Likeness（Qed）
0.855