Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5391
- Core Entity Id
- 9181
- Source Entity Count
- 1
- Preferred Name
- (3s)-methoxy-1,7-bis(4-hydroxyphenyl)-6 e-hepten-5-one
- Name En
- Pubchem Id
- 11723901
- Smiles Canonical
- COC(CCC1=CC=C(C=C1)O)CC(=O)C=CC2=CC=C(C=C2)O
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- ZTJBEIASUZSOPG-YLZBSDIZSA-N
- Inchi
- InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1
- Isomeric Smiles
- CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)/C=C/C2=CC=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7180
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3s)-methoxy-1,7-bis(4-hydroxyphenyl)-6 e-hepten-5-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s)-methoxy-1,7-bis(4-hydroxyphenyl)-6 e-hepten-5-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s)-methoxy-1,7-bis(4-hydroxyphenyl)-6 e-hepten-5-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL502589
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502589
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL502589
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009724
Npass
NPC23402
Tcmid
13852
Pub Chem
11723901
Tcmbank
TCMBANKIN033860
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1
Mol Wt
326.3920000000001
Smiles
COC(CCC1=CC=C(C=C1)O)CC(=O)C=CC2=CC=C(C=C2)O
Mol Log P
3.718000000000003
In Ch Ikey
ZTJBEIASUZSOPG-YLZBSDIZSA-N
Num Hdonors
2
Drug Likeness
0.726
Num Hacceptors
4
Isomeric Smiles
CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)/C=C/C2=CC=C(C=C2)O
Canonical Smiles
COC(CCC1=CC=C(C=C1)O)CC(=O)C=CC2=CC=C(C=C2)O
Herb Alias Names
CHEMBL502589
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
8