Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22382
- Core Entity Id
- 28063
- Source Entity Count
- 1
- Preferred Name
- Isoarnottianamide
- Name En
- Pubchem Id
- 14189418
- Smiles Canonical
- CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC
- Molecular Formula
- C21H19NO6
- Molecular Weight
- 381.3840
- Inchikey
- VAAALYZSWYRNHB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3
- Isomeric Smiles
- CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5509
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoarnottianamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoarnottianamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoarnottianamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
入地金牛(两面针)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU DI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shinyleaf Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
入地金牛(两面针)RU DI JIN NIUShinyleaf Pricklyash
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030443
Npass
NPC111318
Tcmid
11234
Pub Chem
14189418
Tcmbank
TCMBANKIN038528
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3
Mol Wt
381.3840000000001
Mol Log P
3.550900000000002
In Ch Ikey
VAAALYZSWYRNHB-UHFFFAOYSA-N
Tcm Name
入地金牛(两面针)
Tcm Name2
RU DI JIN NIU
Mol2 Path
/TCM_database/2007_3d_all/11237.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Shinyleaf Pricklyash
Drug Likeness
0.681
Num Hacceptors
6
Isomeric Smiles
CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC
Canonical Smiles
CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC
Molecular Weight
381.4 g/mol
Molecular Formula
C21H19NO6
Num Rotatable Bonds
5