Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6892
- Core Entity Id
- 10841
- Source Entity Count
- 1
- Preferred Name
- 5-deoxyabyssinin ii
- Name En
- Pubchem Id
- 44424649
- Smiles Canonical
- CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)OC)O)C
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- GZTDFKLABHOHBU-SFHVURJKSA-N
- Inchi
- InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-20(25-3)21(13)24)18-11-17(23)16-7-6-15(22)10-19(16)26-18/h4,6-10,18,22,24H,5,11H2,1-3H3/t18-/m0/s1
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3216
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Deoxyabyssinin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-deoxyabyssinin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-deoxyabyssinin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-deoxyabyssinin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-7-hydroxy-2-(4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
943228-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
943228-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50212391
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50212391
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL229670
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL229670
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD182552
Role
alias
Source
HERB_v2
Preferred
No
Name
PD182552
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-7-hydroxy-2-(4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one(2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one943228-19-1BDBM50212391CHEMBL229670PD182552
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011513
Npass
NPC291508
Tcmid
5145
Pub Chem
44424649
Tcmbank
TCMBANKIN049906
Etcm Ingredient
5-Deoxyabyssinin II
Itcmdb Generated
ITX-INGREDIENT-6311211B440D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-20(25-3)21(13)24)18-11-17(23)16-7-6-15(22)10-19(16)26-18/h4,6-10,18,22,24H,5,11H2,1-3H3/t18-/m0/s1
Mol Wt
354.402
Smiles
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)OC)O)C
Mol Log P
4.321600000000004
In Ch Ikey
GZTDFKLABHOHBU-SFHVURJKSA-N
Mol2 Path
/TCM_database/2007_3d_all/05146.mol2
Reference
3879
Num Hdonors
2
Drug Likeness
0.8
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)OC)O)C
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(O2)C=C(C=C3)O)OC)O)C
Herb Alias Names
CHEMBL229670(2S)-7-hydroxy-2-(4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one(2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-oneBDBM50212391PD182552943228-19-1
Molecular Weight
354.150
Molecular Weight
354.4 g/mol
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.800