Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8379
- Core Entity Id
- 12483
- Source Entity Count
- 1
- Preferred Name
- Thymelol
- Name En
- Pubchem Id
- 24721430
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=C(C=C3)C=CC(=O)O4)O
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- JRHMMVBOTXEHGJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c1-23-17-8-12-6-13(19(22)25-16(12)9-14(17)20)11-3-2-10-4-5-18(21)24-15(10)7-11/h2-9,20H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=C(C=C3)C=CC(=O)O4)O
- Cas Id
- 2034-69-7
- Ob Score
- 20.5730
- Mol Logp
- 3.2806
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-3-(2-Ketochromen-7-Yl)-6-Methoxy-Coumarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Hydroxy-3-(2-Ketochromen-7-Yl)-6-Methoxy-Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy-3-(2-ketochromen-7-yl)-6-methoxy-coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-3-(2-ketochromen-7-yl)-6-methoxy-coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-3-(2-ketochromen-7-yl)-6-methoxy-coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thymelol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymelol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thymelol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1A7Q3KY3LH
Role
alias
Source
itcmdb_public
Preferred
No
Name
1A7Q3KY3LH
Role
alias
Source
HERB_v2
Preferred
No
Name
2034-69-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2034-69-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-7-hydroxy-3,7'-bicoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-7-hydroxy-3,7'-bicoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-methoxy-3-(2-oxo-7-chromenyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4324
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4324
Role
alias
Source
HERB_v2
Preferred
No
Name
COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-
Role
alias
Source
itcmdb_public
Preferred
No
Name
COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnoretin
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnoretin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dephnoretin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dephnoretin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 291852
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-291852
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19236360
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19236360
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymelol
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymelol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Hydroxy-3-(2-Ketochromen-7-Yl)-6-Methoxy-Coumarin1A7Q3KY3LH2034-69-76-methoxy-7-hydroxy-3,7'-bicoumarin7-hydroxy-6-methoxy-3-(2-oxo-7-chromenyl)-2-chromenone7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)chromen-2-oneCHEBI:4324COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYDI-DaphnoretinDephnoretinNSC 291852NSC-291852SCHEMBL19236360
Cross References
Trusted external identifiers retained for this final record.
Cas
2034-69-7
Herb
HBIN013221HBIN046381
Npass
NPC231149
Tcmid
4656
Tcmsp
MOL005578MOL011117
Sym Map
SMIT07316SMIT12053
Tcm Id
5158
Pub Chem
247214305281406
Tcmbank
TCMBANKIN031505
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H12O6/c1-23-17-8-12-6-13(19(22)25-16(12)9-14(17)20)11-3-2-10-4-5-18(21)24-15(10)7-11/h2-9,20H,1H3InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
Mol Wt
336.299352.298
Cas Id
2034-69-7
Mol Log P
3.2806000000000033.405900000000002
Version
v1,v2
In Ch Ikey
JRHMMVBOTXEHGJ-UHFFFAOYSA-NMJSCYCLFAIGQQM-UHFFFAOYSA-N
Ob Score
20.57320.5731124650.81150.81126450.81126415
Suppress
0
Num Hdonors
1
Drug Likeness
0.5640.565
Num Hacceptors
67
Isomeric Smiles
COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=C(C=C3)C=CC(=O)O4)OCOC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
Molecule Weight
336.31352.31
Canonical Smiles
COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=C(C=C3)C=CC(=O)O4)OCOC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
Herb Alias Names
SCHEMBL192363606-methoxy-7-hydroxy-3,7'-bicoumarin
Molecular Weight
352.29
Molecular Formula
C19H12O7
Molecular Formula
C19H12O6C19H12O7
Num Rotatable Bonds
23