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
- 10727
- Core Entity Id
- 15085
- Source Entity Count
- 1
- Preferred Name
- Andrographidine b_qt
- Name En
- Pubchem Id
- 13963776
- Smiles Canonical
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O)O)OC
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- DOUYCUNGVRONJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-13-7-11(20)14-10(19)6-12(24-17(14)16(13)23-2)8-4-3-5-9(18)15(8)21/h3-7,18,20-21H,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O)O)OC
- Cas Id
- Ob Score
- 72.7160
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Andrographidine B_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Andrographidine B_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Andrographidine b_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Andrographidine b_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
andrographidine B_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016010
Tcmsp
MOL008222
Sym Map
SMIT09539
Pub Chem
13963776
Tcmbank
TCMBANKIN001602
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H14O7/c1-22-13-7-11(20)14-10(19)6-12(24-17(14)16(13)23-2)8-4-3-5-9(18)15(8)21/h3-7,18,20-21H,1-2H3
Mol Wt
330.292
Mol Log P
2.594000000000002
Version
v1,v2
In Ch Ikey
DOUYCUNGVRONJX-UHFFFAOYSA-N
Ob Score
72.71672.71600372.71600319
Suppress
0
Num Hdonors
3
Drug Likeness
0.633
Num Hacceptors
7
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O)O)OC
Molecule Weight
330.31
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O)O)OC
Molecular Weight
330.31
Molecular Formula
C17H14O7
Num Rotatable Bonds
3