Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11007
- Core Entity Id
- 15399
- Source Entity Count
- 1
- Preferred Name
- Anticancer flavonoid pmv70p691-85
- Name En
- Pubchem Id
- 16376440
- Smiles Canonical
- COC1=C(C=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- HPSPCMSCDNHZJM-CHHVJCJISA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7-
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7226
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer flavonoid pmv70p691-85
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer flavonoid pmv70p691-85
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anticancer flavonoid pmv70p691-85
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
32396-80-8
Role
alias
Source
HERB_v2
Preferred
No
Name
32396-80-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',6-Dihydroxy-3'-methoxyaurone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',6-Dihydroxy-3'-methoxyaurone
Role
alias
Source
HERB_v2
Preferred
No
Name
942986-93-8
Role
alias
Source
HERB_v2
Preferred
No
Name
942986-93-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000986
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000986
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446827
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446827
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001777
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001777
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000863596
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863596
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440745
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440745
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one32396-80-84',6-Dihydroxy-3'-methoxyaurone942986-93-8ACon0_000986CHEMBL446827MEGxp0_001777MLS000863596SMR000440745
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016340
Npass
NPC304954
Tcmid
1415
Pub Chem
16376440
Tcmbank
TCMBANKIN045917
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7-
Mol Wt
284.2669999999999
Smiles
COC1=C(C=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)O
Mol Log P
2.722600000000002
In Ch Ikey
HPSPCMSCDNHZJM-CHHVJCJISA-N
Mol2 Path
/TCM_database/2007_3d_all/01415.mol2
Reference
5038
Num Hdonors
2
Drug Likeness
0.829
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)O
Herb Alias Names
(2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-oneMLS00086359632396-80-84',6-Dihydroxy-3'-methoxyauroneSMR000440745942986-93-8(2Z)-6-hydroxy-2-((4-hydroxy-3-methoxyphenyl)methylidene)-1-benzofuran-3-oneCHEMBL446827MEGxp0_001777ACon0_000986
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2