Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21541
- Core Entity Id
- 27129
- Source Entity Count
- 1
- Preferred Name
- Hispidulin-7-o-glucuronide
- Name En
- Pubchem Id
- 11972365
- Smiles Canonical
- COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
- Molecular Formula
- C22H20O12
- Molecular Weight
- 476.3900
- Inchikey
- GVEZRDBRYNJUDQ-ICTYFKLBSA-N
- Inchi
- InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17+,18+,20-,22+/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1508
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hispidulin-7-O-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hispidulin-7-O-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hispidulin-7-o-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hispidulin-7-o-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
JIN TAO GUO SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
JIN TAO GUO SHI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029435
Npass
NPC86961
Tcmid
9565
Pub Chem
11972365
Tcmbank
TCMBANKIN039518
Etcm Ingredient
Hispidulin-7-O-glucuronide
Itcmdb Generated
ITX-INGREDIENT-3989205FAADF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17+,18+,20-,22+/m0/s1
Mol Wt
476.3900000000001
Mol Log P
0.1507999999999995
In Ch Ikey
GVEZRDBRYNJUDQ-ICTYFKLBSA-N
Tcm Name2
JIN TAO GUO SHI
Mol2 Path
/TCM_database/2007_3d_all/09566.mol2
Reference
6
Num Hdonors
6
Drug Likeness
0.292
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O
Canonical Smiles
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Molecular Weight
476.100
Molecular Formula
C22H20O12
Molecular Formula
C22H20O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.292