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
- 27271
- Core Entity Id
- 33496
- Source Entity Count
- 1
- Preferred Name
- Negundin a
- Name En
- Pubchem Id
- 10043572
- Smiles Canonical
- COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- SJEMORVRSMFGIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O6/c1-24-17-5-10(3-4-14(17)21)20-12-8-15(22)18(25-2)7-11(12)6-16-13(20)9-19(23)26-16/h3-8,21-22H,9H2,1-2H3
- Isomeric Smiles
- COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3967
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Negundin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Negundin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Negundin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Negundin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄荆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG JING GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Negundo Chastetree Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄荆根HUANG JING GENNegundo Chastetree Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036521
Npass
NPC28248
Tcmid
15314
Pub Chem
10043572
Tcmbank
TCMBANKIN048192
Etcm Ingredient
Negundin A
Itcmdb Generated
ITX-INGREDIENT-42BD353CC461
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O6/c1-24-17-5-10(3-4-14(17)21)20-12-8-15(22)18(25-2)7-11(12)6-16-13(20)9-19(23)26-16/h3-8,21-22H,9H2,1-2H3
Mol Wt
352.3420000000001
Mol Log P
3.396700000000002
In Ch Ikey
SJEMORVRSMFGIP-UHFFFAOYSA-N
Tcm Name
黄荆根
Tcm Name2
HUANG JING GEN
Mol2 Path
/TCM_database/2007_3d_all/15322.mol2
Reference
2555
Num Hdonors
2
Tcm Name En
Negundo Chastetree Root
Drug Likeness
0.555
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
Canonical Smiles
COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
Molecular Weight
352.090
Molecular Weight
352.3 g/mol
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.506