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
- 9906
- Core Entity Id
- 14179
- Source Entity Count
- 1
- Preferred Name
- Ajuforrestine a
- Name En
- Pubchem Id
- 5316972
- Smiles Canonical
- CC1=C(C2=CC(=O)C3=C(C4=C(C(=C3C2(CC1)C)O)OC=C4C)O)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- VGDAVGPDHBMHBW-FQEVSTJZSA-N
- Inchi
- InChI=1S/C20H20O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1
- Isomeric Smiles
- CC1=C(C2=CC(=O)C3=C([C@]2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6630
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajuforrestine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajuforrestine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ajuforrestine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL5205600
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5205600
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL5205600
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014959
Npass
NPC302018
Tcmid
786
Pub Chem
5316972
Tcmbank
TCMBANKIN040370
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1
Mol Wt
324.376
Smiles
CC1=C(C2=CC(=O)C3=C(C4=C(C(=C3C2(CC1)C)O)OC=C4C)O)C
Mol Log P
4.663020000000005
In Ch Ikey
VGDAVGPDHBMHBW-FQEVSTJZSA-N
Mol2 Path
/TCM_database/2007_3d_all/00786.mol2
Reference
319
Num Hdonors
2
Drug Likeness
0.691
Num Hacceptors
4
Isomeric Smiles
CC1=C(C2=CC(=O)C3=C([C@]2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
Canonical Smiles
CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
Herb Alias Names
CHEMBL5205600
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
0