Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35589
- Core Entity Id
- 42747
- Source Entity Count
- 1
- Preferred Name
- Triacanthine
- Name En
- Pubchem Id
- 45070
- Smiles Canonical
- CC(=CCN1C=NC(=C2C1=NC=N2)N)C
- Molecular Formula
- C10H13N5
- Molecular Weight
- 203.2490
- Inchikey
- BEPGTHDUUROBHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
- Isomeric Smiles
- CC(=CCN1C=NC(=C2C1=NC=N2)N)C
- Cas Id
- 10091-84-6
- Ob Score
- Mol Logp
- 1.3263
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triacanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Triacanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triacanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
triacanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
10091-84-6
Herb
HBIN046887
Npass
NPC199816
Tcmid
21495
Tcm Id
24129407
Pub Chem
45070
Tcmbank
TCMBANKIN007899
Etcm Ingredient
Triacanthine
Itcmdb Generated
ITX-INGREDIENT-DCB60BF32C48
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
Mol Wt
203.249
Cas Id
10091-84-6
Smiles
CC(=CCN1C=NC(=C2C1=NC=N2)N)C
Mol Log P
1.3263
In Ch Ikey
BEPGTHDUUROBHM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.747
Num Hacceptors
5
Isomeric Smiles
CC(=CCN1C=NC(=C2C1=NC=N2)N)C
Canonical Smiles
CC(=CCN1C=NC(=C2C1=NC=N2)N)C
Molecular Weight
203.120
Molecular Weight
203.24
Molecular Formula
C10H13N5
Molecular Formula
C10H13N5
Molecular Formula
C10H13N5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.720