Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9287
- Core Entity Id
- 13490
- Source Entity Count
- 1
- Preferred Name
- Abruquinone g
- Name En
- Pubchem Id
- 3009615
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C(C(CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC
- Molecular Formula
- C20H24O9
- Molecular Weight
- 408.4030
- Inchikey
- NBOVJURIMDHEEI-RISCZKNCSA-N
- Inchi
- InChI=1S/C20H24O9/c1-24-13-7-10-14(22)11(8-29-16(10)20(28-5)18(13)26-3)9-6-12(21)17(25-2)19(27-4)15(9)23/h6-7,11,14,21-23H,8H2,1-5H3/t11-,14+/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)[C@@H]([C@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.3504
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abruquinone G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abruquinone g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Abruquinone g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
abruquinone g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Benzenediol, 5-[(3S,4R)-3,4-dihydro-4-hydroxy-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Benzenediol, 5-[(3S,4R)-3,4-dihydro-4-hydroxy-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Benzenediol, 5-[(3S,4R)-3,4-dihydro-4-hydroxy-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy-5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014258
Npass
NPC222821
Tcmid
26
Pub Chem
3009615
Tcmbank
TCMBANKIN044739
Etcm Ingredient
Abruquinone G
Itcmdb Generated
ITX-INGREDIENT-A68E319F9DB5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O9/c1-24-13-7-10-14(22)11(8-29-16(10)20(28-5)18(13)26-3)9-6-12(21)17(25-2)19(27-4)15(9)23/h6-7,11,14,21-23H,8H2,1-5H3/t11-,14+/m1/s1
Mol Wt
408.4030000000001
Smiles
COC1=C(C(=C2C(=C1)C(C(CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC
Mol Log P
2.3504
In Ch Ikey
NBOVJURIMDHEEI-RISCZKNCSA-N
Mol2 Path
/TCM_database/2007_3d_all/00026.mol2
Reference
4956
Num Hdonors
3
Drug Likeness
0.619
Num Hacceptors
9
Isomeric Smiles
COC1=C(C(=C2C(=C1)[C@@H]([C@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC
Canonical Smiles
COC1=C(C(=C2C(=C1)C(C(CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC
Herb Alias Names
5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol1,4-Benzenediol, 5-[(3S,4R)-3,4-dihydro-4-hydroxy-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy-
Molecular Weight
408.140
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.374
Quantitative Estimate Of Drug Likeness（Qed）
0.619